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

C32H28N2O4S2 — CID 6702139

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

N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6702139) has the molecular formula C32H28N2O4S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6702139
• Molecular Formula: C32H28N2O4S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.15
• IUPAC Name: N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
• InChI: InChI=1S/C32H28N2O4S2/c35-19-21-13-15-22(16-14-21)28-18-26(20-39-32-34-27-11-4-5-12-29(27)40-32)37-31(38-28)24-9-6-10-25(17-24)33-30(36)23-7-2-1-3-8-23/h1-17,26,28,31,35H,18-20H2,(H,33,36)/t26-,28+,31+/m1/s1
• InChIKey: RYDOCOBLNHGZBO-RDLJJFNOSA-N
• XLogP: 7.38
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6702139) is N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1ccccc1.

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

The InChIKey is RYDOCOBLNHGZBO-RDLJJFNOSA-N. The full InChI is InChI=1S/C32H28N2O4S2/c35-19-21-13-15-22(16-14-21)28-18-26(20-39-32-34-27-11-4-5-12-29(27)40-32)37-31(38-28)24-9-6-10-25(17-24)33-30(36)23-7-2-1-3-8-23/h1-17,26,28,31,35H,18-20H2,(H,33,36)/t26-,28+,31+/m1/s1.

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

N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 568.72 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6702139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).