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

C25H33N3OS — CID 22633567

IUPAC6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H33N3OS/c1-17(2)19-11-10-12-20(18(3)4)24(19)28-23(29)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)27-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySCGWNRLWWUYWIA-UHFFFAOYSA-N
MW423.63 g/mol
LogP7.10
Rot. Bonds10

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

6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (PubChem CID 22633567) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
PubChem CID22633567
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H33N3OS/c1-17(2)19-11-10-12-20(18(3)4)24(19)28-23(29)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)27-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeySCGWNRLWWUYWIA-UHFFFAOYSA-N
XLogP7.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 57.10
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
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CID 119157
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
6-(1H-benzimidazol-2-ylsulfinylmethyl)-2,3-dimethyl-aniline
CID 474509
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethyl-aniline
CID 474510
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzylacetamide
CID 721830
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
2-(2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrol-3-ylmethylsulfanyl)-1H-benzimidazole-4-carboxylic Acid Amide
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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

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (CID 22633567) is 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The InChIKey is SCGWNRLWWUYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-17(2)19-11-10-12-20(18(3)4)24(19)28-23(29)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)27-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide has a molecular weight of 423.63 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 22633567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).