8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

C27H37N3OS — CID 22013905

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C27H37N3OS/c1-19(2)21-13-12-14-22(20(3)4)26(21)30-25(31)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)29-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyRHRLJXFUXHULIO-UHFFFAOYSA-N
MW451.68 g/mol
LogP7.88
Rot. Bonds12

About 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (PubChem CID 22013905) has the molecular formula C27H37N3OS and a molecular weight of 451.68 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
PubChem CID22013905
Molecular FormulaC27H37N3OS
Molecular Weight451.68 g/mol
Exact Mass451.27
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C27H37N3OS/c1-19(2)21-13-12-14-22(20(3)4)26(21)30-25(31)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)29-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyRHRLJXFUXHULIO-UHFFFAOYSA-N
XLogP7.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 57.88
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 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (CID 22013905) is 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The InChIKey is RHRLJXFUXHULIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS/c1-19(2)21-13-12-14-22(20(3)4)26(21)30-25(31)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)29-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide has a molecular weight of 451.68 g/mol, XLogP of 7.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is sourced from PubChem (CID 22013905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).