2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

C19H16N4O4S — CID 46114003

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCc2ccccn2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O4S/c24-17(12-4-5-15-16(9-12)27-11-26-15)23-19-22-14(10-28-19)18(25)21-8-6-13-3-1-2-7-20-13/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23,24)
InChIKeyWLMXAMBZEZACCV-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.49
Rot. Bonds6

About 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46114003) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID46114003
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCc2ccccn2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O4S/c24-17(12-4-5-15-16(9-12)27-11-26-15)23-19-22-14(10-28-19)18(25)21-8-6-13-3-1-2-7-20-13/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23,24)
InChIKeyWLMXAMBZEZACCV-UHFFFAOYSA-N
XLogP2.49
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 46113996
2-(1,3-benzodioxole-5-carbonylamino)-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46113981
2-(1,3-benzodioxole-5-carbonylamino)-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 46113982
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110284922
2-[(4-chlorobenzoyl)amino]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16915082
N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 41226977
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110285051
2-(1,3-benzodioxol-5-yloxymethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42835481
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820221
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 46114003) is 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NCCc2ccccn2)cs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WLMXAMBZEZACCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17(12-4-5-15-16(9-12)27-11-26-15)23-19-22-14(10-28-19)18(25)21-8-6-13-3-1-2-7-20-13/h1-5,7,9-10H,6,8,11H2,(H,21,25)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46114003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).