5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

C15H15N3O2S — CID 79223728

IUPAC5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1noc(C)c1CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C15H15N3O2S/c1-8-12(9(2)20-18-8)7-17-15(19)14-6-10-5-11(16)3-4-13(10)21-14/h3-6H,7,16H2,1-2H3,(H,17,19)
InChIKeyJAEXERLDYUYULX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.02
Rot. Bonds3

About 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 79223728) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID79223728
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1noc(C)c1CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C15H15N3O2S/c1-8-12(9(2)20-18-8)7-17-15(19)14-6-10-5-11(16)3-4-13(10)21-14/h3-6H,7,16H2,1-2H3,(H,17,19)
InChIKeyJAEXERLDYUYULX-UHFFFAOYSA-N
XLogP3.02
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-prop-2-enylbenzamide
CID 24249184
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-propylbenzamide
CID 24684627
N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 24818356
3-Methyl-N-(4-phenylbutan-2-YL)-5-(thiophen-2-YL)-1,2-oxazole-4-carboxamide
CID 46093882
N-(4-fluorophenethyl)-3-methyl-5-(2-thienyl)-4-isoxazolecarboxamide
CID 46097124
3-methyl-N-(1-phenylethyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 46093881
3-Methyl-N-(4-phenylbutyl)-5-(thiophen-2-YL)-1,2-oxazole-4-carboxamide
CID 46096813
1-(1-Benzothiophen-3-yl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 2816300
N-(1-benzothiophen-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953697
3-methyl-5-thiophen-2-yl-N-(2-thiophen-2-ylethyl)-1,2-oxazole-4-carboxamide
CID 46097008
(1S)-N-(1-benzothiophen-2-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 97224314
N-{[1-(1-benzothien-2-ylcarbonyl)piperidin-4-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide
CID 131946935

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 79223728) is 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is Cc1noc(C)c1CNC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JAEXERLDYUYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-12(9(2)20-18-8)7-17-15(19)14-6-10-5-11(16)3-4-13(10)21-14/h3-6H,7,16H2,1-2H3,(H,17,19).
What are the key properties of 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).