N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide

C25H19ClN2O4S — CID 42866355

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 42866355) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42866355
• Molecular Formula: C25H19ClN2O4S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccccc2OCc2cccc(Cl)c2)n1
• InChI: InChI=1S/C25H19ClN2O4S/c26-18-5-3-4-17(10-18)13-30-21-7-2-1-6-19(21)25-28-20(14-33-25)24(29)27-12-16-8-9-22-23(11-16)32-15-31-22/h1-11,14H,12-13,15H2,(H,27,29)
• InChIKey: YWJMNIFFUVKHCV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide (CID 42866355) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccccc2OCc2cccc(Cl)c2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is YWJMNIFFUVKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c26-18-5-3-4-17(10-18)13-30-21-7-2-1-6-19(21)25-28-20(14-33-25)24(29)27-12-16-8-9-22-23(11-16)32-15-31-22/h1-11,14H,12-13,15H2,(H,27,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42866355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).