3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone

C22H21N5OS — CID 95805225

About 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone

3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 95805225) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
• PubChem CID: 95805225
• Molecular Formula: C22H21N5OS
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.15
• IUPAC Name: 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
• SMILES: Cc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)c3ccc4nc[nH]c4c3)C2)n1
• InChI: InChI=1S/C22H21N5OS/c1-14-10-19(20-5-3-9-29-20)26-21(25-14)16-4-2-8-27(12-16)22(28)15-6-7-17-18(11-15)24-13-23-17/h3,5-7,9-11,13,16H,2,4,8,12H2,1H3,(H,23,24)/t16-/m0/s1
• InChIKey: CGFPKMWACJSZKN-INIZCTEOSA-N
• XLogP: 4.41
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?

The IUPAC name of 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone (CID 95805225) is 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone.

What is the SMILES notation for 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?

The canonical SMILES for 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone is Cc1cc(-c2cccs2)nc([C@H]2CCCN(C(=O)c3ccc4nc[nH]c4c3)C2)n1.

What is the InChIKey of 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?

The InChIKey is CGFPKMWACJSZKN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-10-19(20-5-3-9-29-20)26-21(25-14)16-4-2-8-27(12-16)22(28)15-6-7-17-18(11-15)24-13-23-17/h3,5-7,9-11,13,16H,2,4,8,12H2,1H3,(H,23,24)/t16-/m0/s1.

What are the key properties of 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone?

3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95805225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).