N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C31H30N2O5S — CID 6706696

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6706696) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6706696
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3cccnc3)cc2)O1
• InChI: InChI=1S/C31H30N2O5S/c1-36-27-6-2-3-7-29(27)39-20-26-17-28(22-10-8-21(19-34)9-11-22)38-31(37-26)23-12-14-25(15-13-23)33-30(35)24-5-4-16-32-18-24/h2-16,18,26,28,31,34H,17,19-20H2,1H3,(H,33,35)/t26-,28+,31+/m0/s1
• InChIKey: XEFPCWVSQUURPU-PTYIDMFESA-N
• XLogP: 6.17
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6706696) is N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3cccnc3)cc2)O1.

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

The InChIKey is XEFPCWVSQUURPU-PTYIDMFESA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-36-27-6-2-3-7-29(27)39-20-26-17-28(22-10-8-21(19-34)9-11-22)38-31(37-26)23-12-14-25(15-13-23)33-30(35)24-5-4-16-32-18-24/h2-16,18,26,28,31,34H,17,19-20H2,1H3,(H,33,35)/t26-,28+,31+/m0/s1.

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

N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6706696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).