4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide

C23H29N3OS — CID 22633548

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N3OS/c1-15(2)17-9-7-10-18(16(3)4)22(17)26-21(27)13-8-14-28-23-24-19-11-5-6-12-20(19)25-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyKDJYGFIPWJQZFO-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.32
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide (PubChem CID 22633548) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
PubChem CID22633548
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N3OS/c1-15(2)17-9-7-10-18(16(3)4)22(17)26-21(27)13-8-14-28-23-24-19-11-5-6-12-20(19)25-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyKDJYGFIPWJQZFO-UHFFFAOYSA-N
XLogP6.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tcs 1102
CID 11960895
2-Benzylthiobenzimidazole
CID 416770
2-((1H-Benzimidazol-2-ylsulfinyl)methyl)-N,N-dimethylbenzenamine
CID 119157
Pyrrolidine-2,5-dione, 1-[4-(2-benzimidazolylthiomethyl)phenyl]-
CID 604704
1-[(1H-benzimidazol-2-ylthio)acetyl]-N-(1,1'-biphenyl-2-yl)-L-prolinamide
CID 44454577
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-methylbutanamide
CID 4233329
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzylacetamide
CID 721830
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
2-((2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)methylthio)-1H-benzo[d]imidazole-4-carboxamide
CID 11772312
Leminoprazole
CID 65881
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl-
CID 207449
4-(1H-benzimidazol-2-ylsulfanyl)butanamide
CID 2108955

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide (CID 22633548) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
The InChIKey is KDJYGFIPWJQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-15(2)17-9-7-10-18(16(3)4)22(17)26-21(27)13-8-14-28-23-24-19-11-5-6-12-20(19)25-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide has a molecular weight of 395.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]butanamide is sourced from PubChem (CID 22633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).