1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine

C30H26N4OS — CID 44525147

About 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine (PubChem CID 44525147) has the molecular formula C30H26N4OS and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine
• PubChem CID: 44525147
• Molecular Formula: C30H26N4OS
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine
• SMILES: Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)c1
• InChI: InChI=1S/C30H26N4OS/c1-19-29(20(2)35-34-19)24-7-5-6-22(16-24)18-31-17-21-10-12-23(13-11-21)27-14-15-28(36-27)30-32-25-8-3-4-9-26(25)33-30/h3-16,31H,17-18H2,1-2H3,(H,32,33)
• InChIKey: KBTVWHPJRKAVDE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine?

The IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine (CID 44525147) is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine.

What is the SMILES notation for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine?

The canonical SMILES for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine is Cc1noc(C)c1-c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)c1.

What is the InChIKey of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine?

The InChIKey is KBTVWHPJRKAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4OS/c1-19-29(20(2)35-34-19)24-7-5-6-22(16-24)18-31-17-21-10-12-23(13-11-21)27-14-15-28(36-27)30-32-25-8-3-4-9-26(25)33-30/h3-16,31H,17-18H2,1-2H3,(H,32,33).

What are the key properties of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine?

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine has a molecular weight of 490.63 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine is sourced from PubChem (CID 44525147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).