N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide

C23H29N3OS — CID 9126261

IUPACN-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
SMILESCC(C)Cc1ccc([C@H](NCC(=O)NC2(C#N)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-17(2)14-18-7-9-19(10-8-18)22(20-6-5-13-28-20)25-15-21(27)26-23(16-24)11-3-4-12-23/h5-10,13,17,22,25H,3-4,11-12,14-15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyVFDXAOXLRHVWNV-QFIPXVFZSA-N
MW395.57 g/mol
LogP4.58
Rot. Bonds8

About N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide

N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 9126261) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
PubChem CID9126261
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
SMILESCC(C)Cc1ccc([C@H](NCC(=O)NC2(C#N)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-17(2)14-18-7-9-19(10-8-18)22(20-6-5-13-28-20)25-15-21(27)26-23(16-24)11-3-4-12-23/h5-10,13,17,22,25H,3-4,11-12,14-15H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyVFDXAOXLRHVWNV-QFIPXVFZSA-N
XLogP4.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-acetyl-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetohydrazide
CID 9126293
N-(methylcarbamoyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126196
2-(benzhydrylamino)-N-(1-cyanocyclopentyl)acetamide
CID 7516068
1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 25482787
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126324
N-(2-methoxyphenyl)-2-[[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 41088668
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
CID 8996722
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8769647
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868421
(2R)-N-carbamoyl-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]propanamide
CID 9126245
2-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-(1-cyanocyclopentyl)acetamide
CID 75442811
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide (CID 9126261) is N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide is CC(C)Cc1ccc([C@H](NCC(=O)NC2(C#N)CCCC2)c2cccs2)cc1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is VFDXAOXLRHVWNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-17(2)14-18-7-9-19(10-8-18)22(20-6-5-13-28-20)25-15-21(27)26-23(16-24)11-3-4-12-23/h5-10,13,17,22,25H,3-4,11-12,14-15H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide?
N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 395.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 9126261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).