N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C19H17N5O2S — CID 55648003

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCc3nc4ccccc4s3)c2C)c1
InChIInChI=1S/C19H17N5O2S/c1-12-18(22-23-24(12)13-6-5-7-14(10-13)26-2)19(25)20-11-17-21-15-8-3-4-9-16(15)27-17/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyGWPQEGGASVBQDQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.12
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55648003) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55648003
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCc3nc4ccccc4s3)c2C)c1
InChIInChI=1S/C19H17N5O2S/c1-12-18(22-23-24(12)13-6-5-7-14(10-13)26-2)19(25)20-11-17-21-15-8-3-4-9-16(15)27-17/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyGWPQEGGASVBQDQ-UHFFFAOYSA-N
XLogP3.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
1-(3-methoxyphenyl)-5-methyl-N-[(2-phenylmethoxyphenyl)methyl]triazole-4-carboxamide
CID 55806463
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55338840
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55878500
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55939904
1-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
CID 55912587
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55648003) is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)NCc3nc4ccccc4s3)c2C)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is GWPQEGGASVBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-12-18(22-23-24(12)13-6-5-7-14(10-13)26-2)19(25)20-11-17-21-15-8-3-4-9-16(15)27-17/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55648003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).