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

C28H22N2O5S — CID 162658263

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H22N2O5S/c1-33-20-10-7-18(8-11-20)24(31)25-23(17-5-3-2-4-6-17)29-27(36-25)30-26(32)28(13-14-28)19-9-12-21-22(15-19)35-16-34-21/h2-12,15H,13-14,16H2,1H3,(H,29,30,32)
InChIKeyAFURYYVFHTYKDL-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.45
Rot. Bonds7

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

1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162658263) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID162658263
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H22N2O5S/c1-33-20-10-7-18(8-11-20)24(31)25-23(17-5-3-2-4-6-17)29-27(36-25)30-26(32)28(13-14-28)19-9-12-21-22(15-19)35-16-34-21/h2-12,15H,13-14,16H2,1H3,(H,29,30,32)
InChIKeyAFURYYVFHTYKDL-UHFFFAOYSA-N
XLogP5.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 162658263) is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is AFURYYVFHTYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c1-33-20-10-7-18(8-11-20)24(31)25-23(17-5-3-2-4-6-17)29-27(36-25)30-26(32)28(13-14-28)19-9-12-21-22(15-19)35-16-34-21/h2-12,15H,13-14,16H2,1H3,(H,29,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162658263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).