N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

C20H17N3O5S — CID 84555699

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)18(24)23-20-22-15(10-29-20)19(25)21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVXPCJIAAKSEVCO-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 84555699) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID84555699
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)18(24)23-20-22-15(10-29-20)19(25)21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVXPCJIAAKSEVCO-UHFFFAOYSA-N
XLogP3.06
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955046
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84555698
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
CID 46172461
N-benzyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555626
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
2-(1,3-benzodioxole-5-carbonylamino)-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46113981
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(furan-2-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555623
2-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 16916267
N-[2-(4-hydroxyphenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555612
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (CID 84555699) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is VXPCJIAAKSEVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)18(24)23-20-22-15(10-29-20)19(25)21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84555699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).