4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide

C31H43N5O2S — CID 171566112

About 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide

4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide (PubChem CID 171566112) has the molecular formula C31H43N5O2S and a molecular weight of 549.79 g/mol. Its IUPAC name is 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
• PubChem CID: 171566112
• Molecular Formula: C31H43N5O2S
• Molecular Weight: 549.79 g/mol
• Exact Mass: 549.31
• IUPAC Name: 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide
• SMILES: CC(C)N1CCN(c2ccc(-c3cc(C4CCNCC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1
• InChI: InChI=1S/C31H43N5O2S/c1-22(2)35-14-16-36(17-15-35)27-6-4-23(5-7-27)26-20-28(24-8-12-32-13-9-24)30-29(21-26)34(3)31(33-30)25-10-18-39(37,38)19-11-25/h4-7,20-22,24-25,32H,8-19H2,1-3H3
• InChIKey: LTQFXSYADFMKCT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.79
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?

The IUPAC name of 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide (CID 171566112) is 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide.

What is the SMILES notation for 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?

The canonical SMILES for 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide is CC(C)N1CCN(c2ccc(-c3cc(C4CCNCC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1.

What is the InChIKey of 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?

The InChIKey is LTQFXSYADFMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O2S/c1-22(2)35-14-16-36(17-15-35)27-6-4-23(5-7-27)26-20-28(24-8-12-32-13-9-24)30-29(21-26)34(3)31(33-30)25-10-18-39(37,38)19-11-25/h4-7,20-22,24-25,32H,8-19H2,1-3H3.

What are the key properties of 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide?

4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide has a molecular weight of 549.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-4-piperidin-4-yl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-2-yl]thiane 1,1-dioxide is sourced from PubChem (CID 171566112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).