3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine

C27H38N4O4S — CID 58010580

About 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine

3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 58010580) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 58010580
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
• InChI: InChI=1S/C27H38N4O4S/c1-27(2,3)26-29-23-17-21(7-8-24(23)31(26)19-20-10-15-34-16-11-20)36(32,33)22-9-12-28-25(18-22)35-14-6-13-30(4)5/h7-9,12,17-18,20H,6,10-11,13-16,19H2,1-5H3
• InChIKey: UCYBEWCBKTZIJI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine (CID 58010580) is 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.

What is the InChIKey of 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?

The InChIKey is UCYBEWCBKTZIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-27(2,3)26-29-23-17-21(7-8-24(23)31(26)19-20-10-15-34-16-11-20)36(32,33)22-9-12-28-25(18-22)35-14-6-13-30(4)5/h7-9,12,17-18,20H,6,10-11,13-16,19H2,1-5H3.

What are the key properties of 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?

3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 514.69 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58010580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).