(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C32H32N2O6S — CID 6671762

About (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671762) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6671762
• Molecular Formula: C32H32N2O6S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.20
• IUPAC Name: (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
• InChI: InChI=1S/C32H32N2O6S/c1-3-37-32-23(5-4-14-35)24(21-9-13-26-27(16-21)39-18-38-26)17-28(40-32)30(36)33-22-10-7-20(8-11-22)31-34-25-12-6-19(2)15-29(25)41-31/h6-13,15-17,23-24,32,35H,3-5,14,18H2,1-2H3,(H,33,36)/t23-,24+,32+/m0/s1
• InChIKey: OQHQKAYHNRTZOX-JOUUIMRQSA-N
• XLogP: 6.39
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671762) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO.

What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is OQHQKAYHNRTZOX-JOUUIMRQSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-3-37-32-23(5-4-14-35)24(21-9-13-26-27(16-21)39-18-38-26)17-28(40-32)30(36)33-22-10-7-20(8-11-22)31-34-25-12-6-19(2)15-29(25)41-31/h6-13,15-17,23-24,32,35H,3-5,14,18H2,1-2H3,(H,33,36)/t23-,24+,32+/m0/s1.

What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).