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N-(5-{[({8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

N-(5-{[({8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

Formula: C25H20N4O3S2

SMILES: O=C(CCC1=CC=CC=C1)NC1=NN=C(SCC(=O)NC2=CC3=C(C=C2)C2=C(O3)C=CC=C2)S1

IUPAC: N-(5-{[({8-oxatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

InChI: InChI=1S/C25H20N4O3S2/c30-22(13-10-16-6-2-1-3-7-16)27-24-28-29-25(34-24)33-15-23(31)26-17-11-12-19-18-8-4-5-9-20(18)32-21(19)14-17/h1-9,11-12,14H,10,13,15H2,(H,26,31)(H,27,28,30)

Composition: C (61.46%), H (4.13%), N (11.47%), O (9.82%), S (13.12%)

Molar Mass: 488.58

Atom Count: 54

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 5
Asymmetric Atom Count 0
Exact Mass 488.097682868
Formal Charge 0
FSP3 0.12
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey ATSFFLZFWIHEED-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 136.96
Topological Polar Surface Area 97.12
Polarizability 53.02
Ring Count 5
Rotatable Bond Count 8

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H20N4O3S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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