4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C26H26N6O2S — CID 135553355

About 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553355) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135553355
• Molecular Formula: C26H26N6O2S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)CSCc4ccccc4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C26H26N6O2S/c1-17-11-20(32-10-9-27-16-32)12-22-24(17)31-25(30-22)23-21(7-8-28-26(23)34)29-19(13-33)15-35-14-18-5-3-2-4-6-18/h2-12,16,19,33H,13-15H2,1H3,(H,30,31)(H2,28,29,34)
• InChIKey: PLWDMIRRRXMQJQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553355) is 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)CSCc4ccccc4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is PLWDMIRRRXMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-17-11-20(32-10-9-27-16-32)12-22-24(17)31-25(30-22)23-21(7-8-28-26(23)34)29-19(13-33)15-35-14-18-5-3-2-4-6-18/h2-12,16,19,33H,13-15H2,1H3,(H,30,31)(H2,28,29,34).

What are the key properties of 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 486.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).