N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C16H18N4O2S — CID 4817297

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)NC(C)(C#N)C3CC3)[nH]c2c1
InChIInChI=1S/C16H18N4O2S/c1-16(9-17,10-3-4-10)20-14(21)8-23-15-18-12-6-5-11(22-2)7-13(12)19-15/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNQUGHRLFTXICNN-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.47
Rot. Bonds6

About N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 4817297) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID4817297
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)NC(C)(C#N)C3CC3)[nH]c2c1
InChIInChI=1S/C16H18N4O2S/c1-16(9-17,10-3-4-10)20-14(21)8-23-15-18-12-6-5-11(22-2)7-13(12)19-15/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNQUGHRLFTXICNN-UHFFFAOYSA-N
XLogP2.47
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7624601
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7624600
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896721
[4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 23856518
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
N-(2,3-dimethylcyclohexyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4215024
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 51402050
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 46606790

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 4817297) is N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is COc1ccc2nc(SCC(=O)NC(C)(C#N)C3CC3)[nH]c2c1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is NQUGHRLFTXICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-16(9-17,10-3-4-10)20-14(21)8-23-15-18-12-6-5-11(22-2)7-13(12)19-15/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4817297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).