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

C34H28N4O4S2 — CID 4047524

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

N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 4047524) has the molecular formula C34H28N4O4S2 and a molecular weight of 620.76 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 4047524
• Molecular Formula: C34H28N4O4S2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.16
• IUPAC Name: N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1ccc(C2OC(CSc3nc4ccccc4s3)CC(c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
• InChI: InChI=1S/C34H28N4O4S2/c39-19-21-9-11-22(12-10-21)30-17-25(20-43-34-38-28-7-3-4-8-31(28)44-34)41-33(42-30)23-13-15-24(16-14-23)36-32(40)29-18-35-26-5-1-2-6-27(26)37-29/h1-16,18,25,30,33,39H,17,19-20H2,(H,36,40)
• InChIKey: QGMDOPATRJNQLI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 4047524) is N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc(C2OC(CSc3nc4ccccc4s3)CC(c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.

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

The InChIKey is QGMDOPATRJNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4S2/c39-19-21-9-11-22(12-10-21)30-17-25(20-43-34-38-28-7-3-4-8-31(28)44-34)41-33(42-30)23-13-15-24(16-14-23)36-32(40)29-18-35-26-5-1-2-6-27(26)37-29/h1-16,18,25,30,33,39H,17,19-20H2,(H,36,40).

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

N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 620.76 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4047524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).