2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide

C17H18N4O3S — CID 167438199

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide
SMILESCc1cc(=O)c(O)c(CNC(=O)CSc2nc3ccccc3[nH]2)n1C
InChIInChI=1S/C17H18N4O3S/c1-10-7-14(22)16(24)13(21(10)2)8-18-15(23)9-25-17-19-11-5-3-4-6-12(11)20-17/h3-7,24H,8-9H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyWLDZAEXCEVIQPA-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.68
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide (PubChem CID 167438199) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide
PubChem CID167438199
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide
SMILESCc1cc(=O)c(O)c(CNC(=O)CSc2nc3ccccc3[nH]2)n1C
InChIInChI=1S/C17H18N4O3S/c1-10-7-14(22)16(24)13(21(10)2)8-18-15(23)9-25-17-19-11-5-3-4-6-12(11)20-17/h3-7,24H,8-9H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyWLDZAEXCEVIQPA-UHFFFAOYSA-N
XLogP1.68
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 6459655
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 1019067
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 18201005
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 3525067
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 4520418
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 46203768

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide (CID 167438199) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide is Cc1cc(=O)c(O)c(CNC(=O)CSc2nc3ccccc3[nH]2)n1C.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide?
The InChIKey is WLDZAEXCEVIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-7-14(22)16(24)13(21(10)2)8-18-15(23)9-25-17-19-11-5-3-4-6-12(11)20-17/h3-7,24H,8-9H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide has a molecular weight of 358.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 167438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).