N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

C28H31N5O4S — CID 46351515

About N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide

N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 46351515) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• PubChem CID: 46351515
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3nc4ccc(C)cc4[nH]3)CC2)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-18-4-7-21(8-5-18)9-11-25-27(20(3)32-37-25)38(35,36)33-14-12-22(13-15-33)28(34)29-17-26-30-23-10-6-19(2)16-24(23)31-26/h4-11,16,22H,12-15,17H2,1-3H3,(H,29,34)(H,30,31)/b11-9+
• InChIKey: AWJLGXIUOSHQNC-PKNBQFBNSA-N
• XLogP: 4.36
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 46351515) is N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3nc4ccc(C)cc4[nH]3)CC2)cc1.

What is the InChIKey of N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

The InChIKey is AWJLGXIUOSHQNC-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-18-4-7-21(8-5-18)9-11-25-27(20(3)32-37-25)38(35,36)33-14-12-22(13-15-33)28(34)29-17-26-30-23-10-6-19(2)16-24(23)31-26/h4-11,16,22H,12-15,17H2,1-3H3,(H,29,34)(H,30,31)/b11-9+.

What are the key properties of N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide?

N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).