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

C38H33N3O4S2 — CID 6702188

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

N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6702188) has the molecular formula C38H33N3O4S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 6702188
• Molecular Formula: C38H33N3O4S2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.19
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4nc5ccccc5s4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1
• InChI: InChI=1S/C38H33N3O4S2/c42-23-25-10-12-28(13-11-25)34-20-32(24-46-38-41-33-8-1-2-9-35(33)47-38)44-37(45-34)29-16-14-27(15-17-29)30-6-3-5-26(19-30)21-40-36(43)31-7-4-18-39-22-31/h1-19,22,32,34,37,42H,20-21,23-24H2,(H,40,43)/t32-,34+,37+/m1/s1
• InChIKey: QHMOIARRRSRDQB-UKRKWLTESA-N
• XLogP: 8.12
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 6702188) is N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4nc5ccccc5s4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1.

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

The InChIKey is QHMOIARRRSRDQB-UKRKWLTESA-N. The full InChI is InChI=1S/C38H33N3O4S2/c42-23-25-10-12-28(13-11-25)34-20-32(24-46-38-41-33-8-1-2-9-35(33)47-38)44-37(45-34)29-16-14-27(15-17-29)30-6-3-5-26(19-30)21-40-36(43)31-7-4-18-39-22-31/h1-19,22,32,34,37,42H,20-21,23-24H2,(H,40,43)/t32-,34+,37+/m1/s1.

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

N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 659.83 g/mol, XLogP of 8.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6702188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).