N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C19H16Cl2N4O2S — CID 2311762

IUPACN-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C19H16Cl2N4O2S/c1-27-16-6-3-2-5-15(16)25(8-4-7-22)17(26)11-28-19-23-14-10-12(20)9-13(21)18(14)24-19/h2-3,5-6,9-10H,4,8,11H2,1H3,(H,23,24)
InChIKeyPXYNEEXFPKOGJV-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.92
Rot. Bonds7

About N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2311762) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID2311762
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC NameN-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C19H16Cl2N4O2S/c1-27-16-6-3-2-5-15(16)25(8-4-7-22)17(26)11-28-19-23-14-10-12(20)9-13(21)18(14)24-19/h2-3,5-6,9-10H,4,8,11H2,1H3,(H,23,24)
InChIKeyPXYNEEXFPKOGJV-UHFFFAOYSA-N
XLogP4.92
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7754877
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 4796836
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 7624375
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
CID 8513137
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596968
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895043
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2086699
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 2311762) is N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CCC#N)C(=O)CSc1nc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is PXYNEEXFPKOGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-27-16-6-3-2-5-15(16)25(8-4-7-22)17(26)11-28-19-23-14-10-12(20)9-13(21)18(14)24-19/h2-3,5-6,9-10H,4,8,11H2,1H3,(H,23,24).
What are the key properties of N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 435.34 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).