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

C20H15ClN2O3S — CID 58609893

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H15ClN2O3S/c21-14-3-1-2-12(8-14)15-10-27-19(22-15)23-18(24)20(6-7-20)13-4-5-16-17(9-13)26-11-25-16/h1-5,8-10H,6-7,11H2,(H,22,23,24)
InChIKeyNQBYFIVWVUZKRL-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.86
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609893) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID58609893
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H15ClN2O3S/c21-14-3-1-2-12(8-14)15-10-27-19(22-15)23-18(24)20(6-7-20)13-4-5-16-17(9-13)26-11-25-16/h1-5,8-10H,6-7,11H2,(H,22,23,24)
InChIKeyNQBYFIVWVUZKRL-UHFFFAOYSA-N
XLogP4.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-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-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609893) is 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is NQBYFIVWVUZKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-14-3-1-2-12(8-14)15-10-27-19(22-15)23-18(24)20(6-7-20)13-4-5-16-17(9-13)26-11-25-16/h1-5,8-10H,6-7,11H2,(H,22,23,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).