N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide

C16H20N4OS — CID 94613958

IUPACN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
SMILESCC[C@@H](C)[C@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4OS/c1-3-11(2)15(20-14(21)10-22-9-8-17)16-18-12-6-4-5-7-13(12)19-16/h4-7,11,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyDUVWMAZNZJLLQY-ABAIWWIYSA-N
MW316.43 g/mol
LogP3.02
Rot. Bonds7

About N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide

N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide (PubChem CID 94613958) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
PubChem CID94613958
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
SMILESCC[C@@H](C)[C@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H20N4OS/c1-3-11(2)15(20-14(21)10-22-9-8-17)16-18-12-6-4-5-7-13(12)19-16/h4-7,11,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1
InChIKeyDUVWMAZNZJLLQY-ABAIWWIYSA-N
XLogP3.02
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51960117
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94613997
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(2-fluorophenoxy)acetamide
CID 55862665
ethyl N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-3-oxopropyl]carbamate
CID 51087826
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 75495508
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-sulfamoylphenyl)acetamide
CID 56552652

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide (CID 94613958) is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide is CC[C@@H](C)[C@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is DUVWMAZNZJLLQY-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-11(2)15(20-14(21)10-22-9-8-17)16-18-12-6-4-5-7-13(12)19-16/h4-7,11,15H,3,9-10H2,1-2H3,(H,18,19)(H,20,21)/t11-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide?
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 316.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 94613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).