N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C35H34N4O4S — CID 4075265

About N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4075265) has the molecular formula C35H34N4O4S and a molecular weight of 606.75 g/mol. Its IUPAC name is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 4075265
• Molecular Formula: C35H34N4O4S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.23
• IUPAC Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O1
• InChI: InChI=1S/C35H34N4O4S/c1-39-16-15-37-35(39)44-23-31-19-32(26-12-10-24(22-40)11-13-26)43-34(42-31)29-8-3-7-28(18-29)27-6-2-5-25(17-27)20-38-33(41)30-9-4-14-36-21-30/h2-18,21,31-32,34,40H,19-20,22-23H2,1H3,(H,38,41)
• InChIKey: OASDIMSKIXNULQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4075265) is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O1.

What is the InChIKey of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is OASDIMSKIXNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4S/c1-39-16-15-37-35(39)44-23-31-19-32(26-12-10-24(22-40)11-13-26)43-34(42-31)29-8-3-7-28(18-29)27-6-2-5-25(17-27)20-38-33(41)30-9-4-14-36-21-30/h2-18,21,31-32,34,40H,19-20,22-23H2,1H3,(H,38,41).

What are the key properties of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 606.75 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4075265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).