2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide

C20H23N3O3S — CID 42925541

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2nc3ccc(OC)cc3[nH]2)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-12(2)18(19(24)21-13-5-7-14(25-3)8-6-13)27-20-22-16-10-9-15(26-4)11-17(16)23-20/h5-12,18H,1-4H3,(H,21,24)(H,22,23)
InChIKeyKIFFSOOSWVTDME-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.34
Rot. Bonds7

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 42925541) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID42925541
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2nc3ccc(OC)cc3[nH]2)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-12(2)18(19(24)21-13-5-7-14(25-3)8-6-13)27-20-22-16-10-9-15(26-4)11-17(16)23-20/h5-12,18H,1-4H3,(H,21,24)(H,22,23)
InChIKeyKIFFSOOSWVTDME-UHFFFAOYSA-N
XLogP4.34
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 84602064
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-methoxyphenyl)acetamide
CID 780764
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 22110231
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 42925541) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(Sc2nc3ccc(OC)cc3[nH]2)C(C)C)cc1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is KIFFSOOSWVTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12(2)18(19(24)21-13-5-7-14(25-3)8-6-13)27-20-22-16-10-9-15(26-4)11-17(16)23-20/h5-12,18H,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 385.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 42925541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).