N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide

C19H27N3OS3 — CID 75490995

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 75490995) has the molecular formula C19H27N3OS3 and a molecular weight of 409.65 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide
• PubChem CID: 75490995
• Molecular Formula: C19H27N3OS3
• Molecular Weight: 409.65 g/mol
• Exact Mass: 409.13
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide
• SMILES: CSCC[C@H](NC(=O)CCCCC1CCSS1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C19H27N3OS3/c1-24-12-11-17(19-21-15-7-3-4-8-16(15)22-19)20-18(23)9-5-2-6-14-10-13-25-26-14/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,20,23)(H,21,22)/t14?,17-/m0/s1
• InChIKey: IZNBRUYYUCRAQV-JRZJBTRGSA-N
• XLogP: 5.19
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide (CID 75490995) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide is CSCC[C@H](NC(=O)CCCCC1CCSS1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide?

The InChIKey is IZNBRUYYUCRAQV-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H27N3OS3/c1-24-12-11-17(19-21-15-7-3-4-8-16(15)22-19)20-18(23)9-5-2-6-14-10-13-25-26-14/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,20,23)(H,21,22)/t14?,17-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 409.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 75490995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).