2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

C20H17ClN4OS — CID 7243416

IUPAC2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCc1cccc(-c2nc3scc(CCNC(=O)c4ccccc4Cl)n3n2)c1
InChIInChI=1S/C20H17ClN4OS/c1-13-5-4-6-14(11-13)18-23-20-25(24-18)15(12-27-20)9-10-22-19(26)16-7-2-3-8-17(16)21/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyXNXKZSDRWYPNTE-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.39
Rot. Bonds5

About 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (PubChem CID 7243416) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
PubChem CID7243416
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCc1cccc(-c2nc3scc(CCNC(=O)c4ccccc4Cl)n3n2)c1
InChIInChI=1S/C20H17ClN4OS/c1-13-5-4-6-14(11-13)18-23-20-25(24-18)15(12-27-20)9-10-22-19(26)16-7-2-3-8-17(16)21/h2-8,11-12H,9-10H2,1H3,(H,22,26)
InChIKeyXNXKZSDRWYPNTE-UHFFFAOYSA-N
XLogP4.39
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2945191
4-(tert-butyl)-N-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)benzamide
CID 7216743
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 7243427
2-(4-chlorophenyl)-N-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)acetamide
CID 7530988
4-methyl-N-{2-[4-methyl-5-({2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 9542930
2-methyl-N-{2-[4-methyl-5-({2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 9542934
N-{1-[4-allyl-5-({2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-chlorobenzamide
CID 9549140
N-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16028719
3-bromo-N-{2-[2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl}benzamide
CID 16034579
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]-4-chloro-benzamide
CID 44429531
3,4-dimethyl-N-{2-[6-methyl-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl}benzamide
CID 7287059
3-methyl-N-{2-[4-methyl-5-({2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 2213039

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (CID 7243416) is 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is Cc1cccc(-c2nc3scc(CCNC(=O)c4ccccc4Cl)n3n2)c1.
What is the InChIKey of 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The InChIKey is XNXKZSDRWYPNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-5-4-6-14(11-13)18-23-20-25(24-18)15(12-27-20)9-10-22-19(26)16-7-2-3-8-17(16)21/h2-8,11-12H,9-10H2,1H3,(H,22,26).
What are the key properties of 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide has a molecular weight of 396.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is sourced from PubChem (CID 7243416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).