3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H31N7OS — CID 51360329

About 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360329) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 51360329
• Molecular Formula: C25H31N7OS
• Molecular Weight: 477.64 g/mol
• Exact Mass: 477.23
• IUPAC Name: 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CSCCC(c1nnnn1-c1c(C)cccc1C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C25H31N7OS/c1-17-7-6-8-18(2)23(17)32-24(27-28-29-32)22(13-16-34-3)30-14-11-19(12-15-30)31-21-10-5-4-9-20(21)26-25(31)33/h4-10,19,22H,11-16H2,1-3H3,(H,26,33)
• InChIKey: MJCUKJQOAKEFOV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360329) is 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CSCCC(c1nnnn1-c1c(C)cccc1C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is MJCUKJQOAKEFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-17-7-6-8-18(2)23(17)32-24(27-28-29-32)22(13-16-34-3)30-14-11-19(12-15-30)31-21-10-5-4-9-20(21)26-25(31)33/h4-10,19,22H,11-16H2,1-3H3,(H,26,33).

What are the key properties of 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 477.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).