3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C26H28N4O3S — CID 58188215

About 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 58188215) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
• PubChem CID: 58188215
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(S(O)(O)N3CCCC3)c2)c(C#N)c1
• InChI: InChI=1S/C26H28N4O3S/c1-18-5-8-25(23(11-18)15-27)21-12-22(26(31)29-17-20-7-6-19(2)28-16-20)14-24(13-21)34(32,33)30-9-3-4-10-30/h5-8,11-14,16,32-33H,3-4,9-10,17H2,1-2H3,(H,29,31)
• InChIKey: VMOGIAGIJDYFNI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?

The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 58188215) is 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?

The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(S(O)(O)N3CCCC3)c2)c(C#N)c1.

What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?

The InChIKey is VMOGIAGIJDYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-5-8-25(23(11-18)15-27)21-12-22(26(31)29-17-20-7-6-19(2)28-16-20)14-24(13-21)34(32,33)30-9-3-4-10-30/h5-8,11-14,16,32-33H,3-4,9-10,17H2,1-2H3,(H,29,31).

What are the key properties of 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?

3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyano-4-methylphenyl)-5-[dihydroxy(pyrrolidin-1-yl)-λ4-sulfanyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58188215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).