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

C26H21ClN2O5S — CID 46066297

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46066297) has the molecular formula C26H21ClN2O5S and a molecular weight of 508.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46066297
• Molecular Formula: C26H21ClN2O5S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H21ClN2O5S/c1-31-23-11-18(5-9-21(23)32-13-16-2-6-19(27)7-3-16)26-29-20(14-35-26)25(30)28-12-17-4-8-22-24(10-17)34-15-33-22/h2-11,14H,12-13,15H2,1H3,(H,28,30)
• InChIKey: FPPSIPTZKQAERM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide (CID 46066297) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide is COc1cc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is FPPSIPTZKQAERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S/c1-31-23-11-18(5-9-21(23)32-13-16-2-6-19(27)7-3-16)26-29-20(14-35-26)25(30)28-12-17-4-8-22-24(10-17)34-15-33-22/h2-11,14H,12-13,15H2,1H3,(H,28,30).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 508.98 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46066297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).