2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide

C15H14N8OS — CID 146040606

IUPAC2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nccc1-n1nc(CC(N)=O)nc1-c1ccc2sc(N)nc2c1
InChIInChI=1S/C15H14N8OS/c1-22-13(4-5-18-22)23-14(20-12(21-23)7-11(16)24)8-2-3-10-9(6-8)19-15(17)25-10/h2-6H,7H2,1H3,(H2,16,24)(H2,17,19)
InChIKeyMNWWEKWSAZVTQJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.89
Rot. Bonds4

About 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide

2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 146040606) has the molecular formula C15H14N8OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID146040606
Molecular FormulaC15H14N8OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nccc1-n1nc(CC(N)=O)nc1-c1ccc2sc(N)nc2c1
InChIInChI=1S/C15H14N8OS/c1-22-13(4-5-18-22)23-14(20-12(21-23)7-11(16)24)8-2-3-10-9(6-8)19-15(17)25-10/h2-6H,7H2,1H3,(H2,16,24)(H2,17,19)
InChIKeyMNWWEKWSAZVTQJ-UHFFFAOYSA-N
XLogP0.89
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 138386353
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 146040270
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 146042767
N-methyl-2-[1-(2-methylpyrazol-3-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-3-yl]acetamide
CID 156585119
8-(2-methylpyrazol-3-yl)-6,7-dihydro-[1,3]thiazolo[5,4-g][1,4]benzoxazin-2-amine
CID 171486799
2-[5-(1,3-benzothiazol-7-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide;formic acid
CID 163340605
trans-(1R,2R)-2-[5-(2-amino-1,3-benzothiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 146044122
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 72910998
2-[5-(2-propan-2-ylpyrazol-3-yl)-1-pyridin-3-yl-1,2,4-triazol-3-yl]acetamide
CID 169421466
5-[5-methyl-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-benzothiazol-2-amine
CID 146046184
3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid
CID 155913120

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide (CID 146040606) is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide is Cn1nccc1-n1nc(CC(N)=O)nc1-c1ccc2sc(N)nc2c1.
What is the InChIKey of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is MNWWEKWSAZVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8OS/c1-22-13(4-5-18-22)23-14(20-12(21-23)7-11(16)24)8-2-3-10-9(6-8)19-15(17)25-10/h2-6H,7H2,1H3,(H2,16,24)(H2,17,19).
What are the key properties of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 354.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 146040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).