N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C33H32N6O4S — CID 4232571

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4232571) has the molecular formula C33H32N6O4S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 4232571
• Molecular Formula: C33H32N6O4S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.22
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)O1
• InChI: InChI=1S/C33H32N6O4S/c1-39-33(36-37-38-39)44-21-29-17-30(25-9-7-22(20-40)8-10-25)43-32(42-29)26-13-11-24(12-14-26)27-5-2-4-23(16-27)18-35-31(41)28-6-3-15-34-19-28/h2-16,19,29-30,32,40H,17-18,20-21H2,1H3,(H,35,41)
• InChIKey: LBGIDOMXFHAEAM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4232571) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is Cn1nnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)O1.

What is the InChIKey of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is LBGIDOMXFHAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4S/c1-39-33(36-37-38-39)44-21-29-17-30(25-9-7-22(20-40)8-10-25)43-32(42-29)26-13-11-24(12-14-26)27-5-2-4-23(16-27)18-35-31(41)28-6-3-15-34-19-28/h2-16,19,29-30,32,40H,17-18,20-21H2,1H3,(H,35,41).

What are the key properties of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4232571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).