2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide

C22H28N4O3S2 — CID 4881986

IUPAC2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESN#CCCn1c(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C22H28N4O3S2/c23-12-6-13-25-20-10-5-4-9-19(20)24-22(25)30-15-21(27)26(17-7-2-1-3-8-17)18-11-14-31(28,29)16-18/h4-5,9-10,17-18H,1-3,6-8,11,13-16H2
InChIKeyWJGDYZZYXLZCTE-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.39
Rot. Bonds7

About 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4881986) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4881986
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESN#CCCn1c(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C22H28N4O3S2/c23-12-6-13-25-20-10-5-4-9-19(20)24-22(25)30-15-21(27)26(17-7-2-1-3-8-17)18-11-14-31(28,29)16-18/h4-5,9-10,17-18H,1-3,6-8,11,13-16H2
InChIKeyWJGDYZZYXLZCTE-UHFFFAOYSA-N
XLogP3.39
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

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Related Compounds

N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 7376539
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41168991
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41305732
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 42375017
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4881986) is 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide is N#CCCn1c(SCC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)nc2ccccc21.
What is the InChIKey of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is WJGDYZZYXLZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c23-12-6-13-25-20-10-5-4-9-19(20)24-22(25)30-15-21(27)26(17-7-2-1-3-8-17)18-11-14-31(28,29)16-18/h4-5,9-10,17-18H,1-3,6-8,11,13-16H2.
What are the key properties of 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 460.63 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4881986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).