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

C17H19N3O4S — CID 46172461

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)Nc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C17H19N3O4S/c1-10(2)5-15(21)20-17-19-12(8-25-17)16(22)18-7-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyNRFGPPBDENVRLA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.79
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide (PubChem CID 46172461) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
PubChem CID46172461
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)Nc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C17H19N3O4S/c1-10(2)5-15(21)20-17-19-12(8-25-17)16(22)18-7-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyNRFGPPBDENVRLA-UHFFFAOYSA-N
XLogP2.79
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955046
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003447
2-(1,3-benzodioxol-5-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 41107614
2-(1,3-benzodioxole-5-carbonylamino)-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46113981
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide
CID 23823504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide (CID 46172461) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide is CC(C)CC(=O)Nc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is NRFGPPBDENVRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-10(2)5-15(21)20-17-19-12(8-25-17)16(22)18-7-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46172461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).