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

C25H18Cl2N2O4S — CID 46065946

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46065946) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46065946
• Molecular Formula: C25H18Cl2N2O4S
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n1
• InChI: InChI=1S/C25H18Cl2N2O4S/c26-18-5-2-17(20(27)10-18)12-31-19-6-3-16(4-7-19)25-29-21(13-34-25)24(30)28-11-15-1-8-22-23(9-15)33-14-32-22/h1-10,13H,11-12,14H2,(H,28,30)
• InChIKey: GYSFHRPYSUKSRU-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	6.35
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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide (CID 46065946) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n1.

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

The InChIKey is GYSFHRPYSUKSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c26-18-5-2-17(20(27)10-18)12-31-19-6-3-16(4-7-19)25-29-21(13-34-25)24(30)28-11-15-1-8-22-23(9-15)33-14-32-22/h1-10,13H,11-12,14H2,(H,28,30).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 513.40 g/mol, XLogP of 6.35, 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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46065946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).