N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

C20H19N5O2S — CID 55857715

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3nnn(-c4cccc(C)c4)c3C)sc2c1
InChIInChI=1S/C20H19N5O2S/c1-4-27-15-8-9-16-17(11-15)28-20(21-16)22-19(26)18-13(3)25(24-23-18)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,21,22,26)
InChIKeyUKYOUNBDYBAKKZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.14
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 55857715) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID55857715
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3nnn(-c4cccc(C)c4)c3C)sc2c1
InChIInChI=1S/C20H19N5O2S/c1-4-27-15-8-9-16-17(11-15)28-20(21-16)22-19(26)18-13(3)25(24-23-18)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,21,22,26)
InChIKeyUKYOUNBDYBAKKZ-UHFFFAOYSA-N
XLogP4.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 8883299
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 6493805
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 24592574
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (CID 55857715) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is CCOc1ccc2nc(NC(=O)c3nnn(-c4cccc(C)c4)c3C)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is UKYOUNBDYBAKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-4-27-15-8-9-16-17(11-15)28-20(21-16)22-19(26)18-13(3)25(24-23-18)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,21,22,26).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 55857715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).