N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide

C13H13N5OS — CID 162633593

IUPACN-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1ncc(NC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C13H13N5OS/c1-8(2)18-15-6-12(17-18)16-13(19)9-3-4-10-11(5-9)20-7-14-10/h3-8H,1-2H3,(H,16,17,19)
InChIKeyJOMAKXMBRYNLHU-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.72
Rot. Bonds3

About N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide

N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 162633593) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID162633593
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1ncc(NC(=O)c2ccc3ncsc3c2)n1
InChIInChI=1S/C13H13N5OS/c1-8(2)18-15-6-12(17-18)16-13(19)9-3-4-10-11(5-9)20-7-14-10/h3-8H,1-2H3,(H,16,17,19)
InChIKeyJOMAKXMBRYNLHU-UHFFFAOYSA-N
XLogP2.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 112691395
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7287220
N-(4-cyanophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092315
N-(1-hydroxy-4-methylpentan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103782331
N-(1-hydroxy-4-methylpentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 61245318
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302
N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2488235
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 86264843

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide (CID 162633593) is N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide is CC(C)n1ncc(NC(=O)c2ccc3ncsc3c2)n1.
What is the InChIKey of N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is JOMAKXMBRYNLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8(2)18-15-6-12(17-18)16-13(19)9-3-4-10-11(5-9)20-7-14-10/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide?
N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 287.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-yltriazol-4-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 162633593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).