N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

C24H27N3O2S — CID 92732799

IUPACN-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1CCCC1
InChIInChI=1S/C24H27N3O2S/c28-20-12-5-10-18-23(20)24(21-13-6-14-30-21)27(19-11-4-3-9-17(19)26-18)15-22(29)25-16-7-1-2-8-16/h3-4,6,9,11,13-14,16,24,26H,1-2,5,7-8,10,12,15H2,(H,25,29)/t24-/m1/s1
InChIKeyAIZPSSQQYHDEBB-XMMPIXPASA-N
MW421.57 g/mol
LogP4.79
Rot. Bonds4

About N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 92732799) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID92732799
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1CCCC1
InChIInChI=1S/C24H27N3O2S/c28-20-12-5-10-18-23(20)24(21-13-6-14-30-21)27(19-11-4-3-9-17(19)26-18)15-22(29)25-16-7-1-2-8-16/h3-4,6,9,11,13-14,16,24,26H,1-2,5,7-8,10,12,15H2,(H,25,29)/t24-/m1/s1
InChIKeyAIZPSSQQYHDEBB-XMMPIXPASA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503273
N-cycloheptyl-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503272
2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 46367015
N-(3,4-dimethylphenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46366858
N-(2,3-dimethylphenyl)-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733140
N-(2,4-dimethylphenyl)-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732818
N-(2,5-difluorophenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46367016
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
(6S)-N-cyclopentyl-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732932
5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 46366964
(6R)-5-[(3-fluorophenyl)methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733038

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 92732799) is N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is AIZPSSQQYHDEBB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-20-12-5-10-18-23(20)24(21-13-6-14-30-21)27(19-11-4-3-9-17(19)26-18)15-22(29)25-16-7-1-2-8-16/h3-4,6,9,11,13-14,16,24,26H,1-2,5,7-8,10,12,15H2,(H,25,29)/t24-/m1/s1.
What are the key properties of N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 92732799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).