3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H30N4O2S — CID 87055905

IUPAC3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C26H30N4O2S/c1-14-12-27-25(33-14)29-22(32)8-7-20-21-13-28-30-24(21)26(2)10-9-18-17-6-4-16(31)11-15(17)3-5-19(18)23(20)26/h4,6,11-13,18-20,23,31H,3,5,7-10H2,1-2H3,(H,28,30)(H,27,29,32)/t18?,19?,20?,23?,26-/m0/s1
InChIKeyIZJZFHKCODPCSM-JDKKGCDRSA-N
MW462.62 g/mol
LogP5.41
Rot. Bonds4

About 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 87055905) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID87055905
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C26H30N4O2S/c1-14-12-27-25(33-14)29-22(32)8-7-20-21-13-28-30-24(21)26(2)10-9-18-17-6-4-16(31)11-15(17)3-5-19(18)23(20)26/h4,6,11-13,18-20,23,31H,3,5,7-10H2,1-2H3,(H,28,30)(H,27,29,32)/t18?,19?,20?,23?,26-/m0/s1
InChIKeyIZJZFHKCODPCSM-JDKKGCDRSA-N
XLogP5.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709
3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055656
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 15950193
3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055747
3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide
CID 154927814
3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123790319
[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 153320735
3-[(13S,15R,17R)-17-(2H-azirin-2-ylmethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765134
3-(2-chloro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123599068
3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130315985
3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123767270
4-[[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 153320729

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 87055905) is 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1.
What is the InChIKey of 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is IZJZFHKCODPCSM-JDKKGCDRSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-14-12-27-25(33-14)29-22(32)8-7-20-21-13-28-30-24(21)26(2)10-9-18-17-6-4-16(31)11-15(17)3-5-19(18)23(20)26/h4,6,11-13,18-20,23,31H,3,5,7-10H2,1-2H3,(H,28,30)(H,27,29,32)/t18?,19?,20?,23?,26-/m0/s1.
What are the key properties of 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 462.62 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,9S)-16-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87055905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).