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

C31H27N3O4S2 — CID 6696650

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

N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6696650) has the molecular formula C31H27N3O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6696650
• Molecular Formula: C31H27N3O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.14
• IUPAC Name: N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cccnc1
• InChI: InChI=1S/C31H27N3O4S2/c35-18-20-10-12-21(13-11-20)27-16-25(19-39-31-34-26-8-1-2-9-28(26)40-31)37-30(38-27)22-5-3-7-24(15-22)33-29(36)23-6-4-14-32-17-23/h1-15,17,25,27,30,35H,16,18-19H2,(H,33,36)/t25-,27+,30+/m0/s1
• InChIKey: KOZHJLQLQIOSBE-UJCCJREASA-N
• XLogP: 6.77
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6696650) is N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cccnc1.

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

The InChIKey is KOZHJLQLQIOSBE-UJCCJREASA-N. The full InChI is InChI=1S/C31H27N3O4S2/c35-18-20-10-12-21(13-11-20)27-16-25(19-39-31-34-26-8-1-2-9-28(26)40-31)37-30(38-27)22-5-3-7-24(15-22)33-29(36)23-6-4-14-32-17-23/h1-15,17,25,27,30,35H,16,18-19H2,(H,33,36)/t25-,27+,30+/m0/s1.

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

N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6696650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).