N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide

C16H16N2O3S — CID 6072763

IUPACN-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16N2O3S/c1-2-4-12(15-5-3-8-22-15)17-18-16(19)11-6-7-13-14(9-11)21-10-20-13/h3,5-9H,2,4,10H2,1H3,(H,18,19)/b17-12+
InChIKeyNIJDUKQKZFYZDU-SFQUDFHCSA-N
MW316.38 g/mol
LogP3.41
Rot. Bonds5

About N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6072763) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6072763
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16N2O3S/c1-2-4-12(15-5-3-8-22-15)17-18-16(19)11-6-7-13-14(9-11)21-10-20-13/h3,5-9H,2,4,10H2,1H3,(H,18,19)/b17-12+
InChIKeyNIJDUKQKZFYZDU-SFQUDFHCSA-N
XLogP3.41
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-cyclopentyloxy-N-[(Z)-1-thiophen-2-ylbutylideneamino]benzamide
CID 6536354
2-methyl-N-[(Z)-1-thiophen-2-ylbutylideneamino]furan-3-carboxamide
CID 6517419
N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71803346
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N'-thiophen-2-yl-1,3-benzodioxole-5-carbohydrazide
CID 123140654
4-amino-N-[(Z)-1-thiophen-2-ylpropylideneamino]benzamide
CID 9070522
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
N-[(1R)-2-oxo-2-(propylamino)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198662

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6072763) is N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide is CCC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NIJDUKQKZFYZDU-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-4-12(15-5-3-8-22-15)17-18-16(19)11-6-7-13-14(9-11)21-10-20-13/h3,5-9H,2,4,10H2,1H3,(H,18,19)/b17-12+.
What are the key properties of N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6072763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).