2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

C16H18N6O2S — CID 146042767

IUPAC2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(C2CCOC2)n1
InChIInChI=1S/C16H18N6O2S/c1-18-14(23)7-13-20-15(22(21-13)10-4-5-24-8-10)9-2-3-12-11(6-9)19-16(17)25-12/h2-3,6,10H,4-5,7-8H2,1H3,(H2,17,19)(H,18,23)
InChIKeyGPTWJTLRWPSERT-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.39
Rot. Bonds4

About 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 146042767) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID146042767
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(C2CCOC2)n1
InChIInChI=1S/C16H18N6O2S/c1-18-14(23)7-13-20-15(22(21-13)10-4-5-24-8-10)9-2-3-12-11(6-9)19-16(17)25-12/h2-3,6,10H,4-5,7-8H2,1H3,(H2,17,19)(H,18,23)
InChIKeyGPTWJTLRWPSERT-UHFFFAOYSA-N
XLogP1.39
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[5-methyl-2-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-benzothiazol-2-amine
CID 146046184
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-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]acetamide
CID 146040606
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
2,3-dimethyl-6-[2-(oxolan-3-yl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]quinoxaline
CID 154874016
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1,3-benzoxazol-6-yl)-1,2,4-triazol-3-yl]acetamide
CID 72925956
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
2-(oxolan-3-yl)-5-propyl-1,2,4-triazol-3-amine
CID 130570243
4-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-N-methylmorpholine-3-carboxamide
CID 83097189
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(oxolan-3-yl)piperazin-1-yl]acetamide
CID 71913543
2-amino-4-methyl-N-(oxolan-3-yl)-1,3-thiazole-5-carboxamide
CID 80713116

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 146042767) is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(C2CCOC2)n1.
What is the InChIKey of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is GPTWJTLRWPSERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-18-14(23)7-13-20-15(22(21-13)10-4-5-24-8-10)9-2-3-12-11(6-9)19-16(17)25-12/h2-3,6,10H,4-5,7-8H2,1H3,(H2,17,19)(H,18,23).
What are the key properties of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 358.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 146042767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).