5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide

C24H31N3OS — CID 22633590

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H31N3OS/c1-16(2)18-10-9-11-19(17(3)4)23(18)27-22(28)14-7-8-15-29-24-25-20-12-5-6-13-21(20)26-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDFGXNACATNLXBD-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.71
Rot. Bonds9

About 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide

5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide (PubChem CID 22633590) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
PubChem CID22633590
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H31N3OS/c1-16(2)18-10-9-11-19(17(3)4)23(18)27-22(28)14-7-8-15-29-24-25-20-12-5-6-13-21(20)26-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDFGXNACATNLXBD-UHFFFAOYSA-N
XLogP6.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide (CID 22633590) is 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
The InChIKey is DFGXNACATNLXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-16(2)18-10-9-11-19(17(3)4)23(18)27-22(28)14-7-8-15-29-24-25-20-12-5-6-13-21(20)26-24/h5-6,9-13,16-17H,7-8,14-15H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide?
5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide has a molecular weight of 409.60 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide is sourced from PubChem (CID 22633590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).