2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

C16H18N4O3S — CID 56807556

IUPAC2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1sc(N)nc1C
InChIInChI=1S/C16H18N4O3S/c1-9(19-20-15(21)14-10(2)18-16(17)24-14)3-4-11-5-6-12-13(7-11)23-8-22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18)(H,20,21)/b19-9+
InChIKeyWBOPHMAHXIVEDH-DJKKODMXSA-N
MW346.41 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 56807556) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID56807556
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1sc(N)nc1C
InChIInChI=1S/C16H18N4O3S/c1-9(19-20-15(21)14-10(2)18-16(17)24-14)3-4-11-5-6-12-13(7-11)23-8-22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18)(H,20,21)/b19-9+
InChIKeyWBOPHMAHXIVEDH-DJKKODMXSA-N
XLogP2.50
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
CID 4161333
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 4057922
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6148859
2-amino-N-(1-benzo[e][1]benzofuran-2-ylethylideneamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 71899021
2-amino-N-[(E)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 97002774
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115695
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
CID 6243096
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
2-amino-4-methyl-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]-1,3-thiazole-5-carboxamide
CID 20997820

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 56807556) is 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1sc(N)nc1C.
What is the InChIKey of 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WBOPHMAHXIVEDH-DJKKODMXSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9(19-20-15(21)14-10(2)18-16(17)24-14)3-4-11-5-6-12-13(7-11)23-8-22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18)(H,20,21)/b19-9+.
What are the key properties of 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56807556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).