N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide

C21H18N2O4S — CID 42865772

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC=CCOc1ccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H18N2O4S/c1-2-9-25-16-6-4-15(5-7-16)21-23-17(12-28-21)20(24)22-11-14-3-8-18-19(10-14)27-13-26-18/h2-8,10,12H,1,9,11,13H2,(H,22,24)
InChIKeyUOEMOASWANPOMV-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.03
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 42865772) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID42865772
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESC=CCOc1ccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H18N2O4S/c1-2-9-25-16-6-4-15(5-7-16)21-23-17(12-28-21)20(24)22-11-14-3-8-18-19(10-14)27-13-26-18/h2-8,10,12H,1,9,11,13H2,(H,22,24)
InChIKeyUOEMOASWANPOMV-UHFFFAOYSA-N
XLogP4.03
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46065946
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46066297
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325715
N-phenyl-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42865771
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866355
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955046

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide (CID 42865772) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide is C=CCOc1ccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UOEMOASWANPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-2-9-25-16-6-4-15(5-7-16)21-23-17(12-28-21)20(24)22-11-14-3-8-18-19(10-14)27-13-26-18/h2-8,10,12H,1,9,11,13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42865772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).