N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C16H18N4O4S — CID 119618303

IUPACN-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)Nc2cc3c(cc2N)OCO3)cs1
InChIInChI=1S/C16H18N4O4S/c1-8(2)15(22)20-16-18-9(6-25-16)3-14(21)19-11-5-13-12(4-10(11)17)23-7-24-13/h4-6,8H,3,7,17H2,1-2H3,(H,19,21)(H,18,20,22)
InChIKeySXWSVCZSQCRYKF-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.23
Rot. Bonds5

About N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 119618303) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID119618303
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CC(=O)Nc2cc3c(cc2N)OCO3)cs1
InChIInChI=1S/C16H18N4O4S/c1-8(2)15(22)20-16-18-9(6-25-16)3-14(21)19-11-5-13-12(4-10(11)17)23-7-24-13/h4-6,8H,3,7,17H2,1-2H3,(H,19,21)(H,18,20,22)
InChIKeySXWSVCZSQCRYKF-UHFFFAOYSA-N
XLogP2.23
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(2-amino-5-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119420969
N-[4-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 119627196
N-[4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 119606563
N-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 47067702
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
CID 24630482
N-[4-[2-(2-amino-5-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119421203
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 30726086
2-methyl-N-[4-[2-[[(2S)-2-(4-methylpiperidin-1-yl)propyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 52516283
N-[4-[2-(5-amino-2-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 120568826
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 18189734
2-methylprop-2-enyl 2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 78903050

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 119618303) is N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(CC(=O)Nc2cc3c(cc2N)OCO3)cs1.
What is the InChIKey of N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is SXWSVCZSQCRYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-8(2)15(22)20-16-18-9(6-25-16)3-14(21)19-11-5-13-12(4-10(11)17)23-7-24-13/h4-6,8H,3,7,17H2,1-2H3,(H,19,21)(H,18,20,22).
What are the key properties of N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 362.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-amino-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 119618303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).