N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine

C32H30F3N5OS — CID 170592311

About N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine

N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine (PubChem CID 170592311) has the molecular formula C32H30F3N5OS and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine.

Molecular Properties

• Compound Name: N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine
• PubChem CID: 170592311
• Molecular Formula: C32H30F3N5OS
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.21
• IUPAC Name: N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine
• SMILES: CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1cn(-c2ccccc2SNc2onc(C)c2C)c2ccccc12
• InChI: InChI=1S/C32H30F3N5OS/c1-4-5-14-30-36-25-16-15-23(32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)42-38-31-20(2)21(3)37-41-31/h6-13,15-18,38H,4-5,14,19H2,1-3H3
• InChIKey: NGVSTGHAUMLEFX-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 60.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?

The IUPAC name of N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine (CID 170592311) is N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine.

What is the SMILES notation for N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?

The canonical SMILES for N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine is CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1cn(-c2ccccc2SNc2onc(C)c2C)c2ccccc12.

What is the InChIKey of N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?

The InChIKey is NGVSTGHAUMLEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5OS/c1-4-5-14-30-36-25-16-15-23(32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)42-38-31-20(2)21(3)37-41-31/h6-13,15-18,38H,4-5,14,19H2,1-3H3.

What are the key properties of N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine?

N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine has a molecular weight of 589.69 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[2-butyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-3,4-dimethyl-1,2-oxazol-5-amine is sourced from PubChem (CID 170592311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).