2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide

C13H13N3O3S — CID 62786857

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1csc(N)n1
InChIInChI=1S/C13H13N3O3S/c1-16(12(17)9-6-20-13(14)15-9)5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H2,14,15)
InChIKeyMSQOVRFKAWWOEX-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.73
Rot. Bonds3

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

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 62786857) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID62786857
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1csc(N)n1
InChIInChI=1S/C13H13N3O3S/c1-16(12(17)9-6-20-13(14)15-9)5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H2,14,15)
InChIKeyMSQOVRFKAWWOEX-UHFFFAOYSA-N
XLogP1.73
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143239
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
2-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 62789282
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 61118099
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 62787544
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-N-methylpyridine-2-carboxamide
CID 35359994
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 39628059

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide (CID 62786857) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1csc(N)n1.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MSQOVRFKAWWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16(12(17)9-6-20-13(14)15-9)5-8-2-3-10-11(4-8)19-7-18-10/h2-4,6H,5,7H2,1H3,(H2,14,15).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 62786857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).