1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C29H24N2O6S — CID 162643306

About 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162643306) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 162643306
• Molecular Formula: C29H24N2O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccc(OC)c(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1
• InChI: InChI=1S/C29H24N2O6S/c1-34-19-9-11-21(35-2)20(15-19)25(32)26-24(17-6-4-3-5-7-17)30-28(38-26)31-27(33)29(12-13-29)18-8-10-22-23(14-18)37-16-36-22/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31,33)
• InChIKey: ZBHDDLLZJFKGAL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 162643306) is 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc(OC)c(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is ZBHDDLLZJFKGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-34-19-9-11-21(35-2)20(15-19)25(32)26-24(17-6-4-3-5-7-17)30-28(38-26)31-27(33)29(12-13-29)18-8-10-22-23(14-18)37-16-36-22/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,31,33).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162643306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).