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1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

CAS: 873652-48-3

Formula: C25H34N6O3S

SMILES: CNC(C)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1C(=O)NC1=C(N=NS1)C1=CC=CC=C1

IUPAC: 1-{2-cyclohexyl-2-[2-(methylamino)propanamido]acetyl}-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

InChI: InChI=1/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)

Composition: C (60.22%), H (6.87%), N (16.85%), O (9.63%), S (6.43%)

Molar Mass: 498.65

Atom Count: 69

Heavy Atom Count: 35

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 3
Exact Mass 498.241310153
Formal Charge 0
FSP3 0.56
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 3
InChIKey WZRFLSDVFPIXOV-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 135.05
Topological Polar Surface Area 116.32
Polarizability 53.22
Ring Count 4
Rotatable Bond Count 8

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