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

C31H30N2O6S — CID 6670211

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

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670211) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670211
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C4=C[C@@H](c5ccc6c(c5)OCO6)C[C@@H](OCCCCO)O4)cc3)sc2c1
• InChI: InChI=1S/C31H30N2O6S/c1-19-4-10-24-28(14-19)40-31(33-24)20-5-8-23(9-6-20)32-30(35)27-16-22(17-29(39-27)36-13-3-2-12-34)21-7-11-25-26(15-21)38-18-37-25/h4-11,14-16,22,29,34H,2-3,12-13,17-18H2,1H3,(H,32,35)/t22-,29+/m1/s1
• InChIKey: NUQBNJWZEAUHEB-MNNSJKJDSA-N
• XLogP: 6.14
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670211) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4=C[C@@H](c5ccc6c(c5)OCO6)C[C@@H](OCCCCO)O4)cc3)sc2c1.

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

The InChIKey is NUQBNJWZEAUHEB-MNNSJKJDSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-19-4-10-24-28(14-19)40-31(33-24)20-5-8-23(9-6-20)32-30(35)27-16-22(17-29(39-27)36-13-3-2-12-34)21-7-11-25-26(15-21)38-18-37-25/h4-11,14-16,22,29,34H,2-3,12-13,17-18H2,1H3,(H,32,35)/t22-,29+/m1/s1.

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

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).