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

C35H30N4O4S2 — CID 6702167

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

N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6702167) has the molecular formula C35H30N4O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6702167
• Molecular Formula: C35H30N4O4S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: O=C(NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
• InChI: InChI=1S/C35H30N4O4S2/c40-20-23-11-13-24(14-12-23)31-17-26(21-44-35-39-29-7-3-4-8-32(29)45-35)42-34(43-31)25-15-9-22(10-16-25)18-37-33(41)30-19-36-27-5-1-2-6-28(27)38-30/h1-16,19,26,31,34,40H,17-18,20-21H2,(H,37,41)/t26-,31+,34+/m1/s1
• InChIKey: DQEHMAGLBOLQEE-MHCLHUSUSA-N
• XLogP: 7.00
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6702167) is N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is O=C(NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.

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

The InChIKey is DQEHMAGLBOLQEE-MHCLHUSUSA-N. The full InChI is InChI=1S/C35H30N4O4S2/c40-20-23-11-13-24(14-12-23)31-17-26(21-44-35-39-29-7-3-4-8-32(29)45-35)42-34(43-31)25-15-9-22(10-16-25)18-37-33(41)30-19-36-27-5-1-2-6-28(27)38-30/h1-16,19,26,31,34,40H,17-18,20-21H2,(H,37,41)/t26-,31+,34+/m1/s1.

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

N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 634.78 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6702167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).