4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide

C18H18N4O3S — CID 40720274

IUPAC4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H18N4O3S/c1-10(17(24)20-12-5-3-11(4-6-12)16(19)23)26-18-21-14-8-7-13(25-2)9-15(14)22-18/h3-10H,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t10-/m0/s1
InChIKeyCFMOXURZHHMDDL-JTQLQIEISA-N
MW370.43 g/mol
LogP2.79
Rot. Bonds6

About 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide

4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide (PubChem CID 40720274) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
PubChem CID40720274
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H18N4O3S/c1-10(17(24)20-12-5-3-11(4-6-12)16(19)23)26-18-21-14-8-7-13(25-2)9-15(14)22-18/h3-10H,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t10-/m0/s1
InChIKeyCFMOXURZHHMDDL-JTQLQIEISA-N
XLogP2.79
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 84602064
4-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoylamino]benzamide
CID 55532709
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 18275245
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 22110231
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2641326
N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
CID 76915209
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide (CID 40720274) is 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide is COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1.
What is the InChIKey of 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide?
The InChIKey is CFMOXURZHHMDDL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10(17(24)20-12-5-3-11(4-6-12)16(19)23)26-18-21-14-8-7-13(25-2)9-15(14)22-18/h3-10H,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide?
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide has a molecular weight of 370.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide is sourced from PubChem (CID 40720274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).