3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide

C21H18F2N4OS — CID 7287057

IUPAC3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
SMILESCc1ccc(-c2nc3sc(CCNC(=O)c4ccc(F)c(F)c4)c(C)n3n2)cc1
InChIInChI=1S/C21H18F2N4OS/c1-12-3-5-14(6-4-12)19-25-21-27(26-19)13(2)18(29-21)9-10-24-20(28)15-7-8-16(22)17(23)11-15/h3-8,11H,9-10H2,1-2H3,(H,24,28)
InChIKeyQSVAUTXGNFJOKP-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.33
Rot. Bonds5

About 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide

3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide (PubChem CID 7287057) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
PubChem CID7287057
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
SMILESCc1ccc(-c2nc3sc(CCNC(=O)c4ccc(F)c(F)c4)c(C)n3n2)cc1
InChIInChI=1S/C21H18F2N4OS/c1-12-3-5-14(6-4-12)19-25-21-27(26-19)13(2)18(29-21)9-10-24-20(28)15-7-8-16(22)17(23)11-15/h3-8,11H,9-10H2,1-2H3,(H,24,28)
InChIKeyQSVAUTXGNFJOKP-UHFFFAOYSA-N
XLogP4.33
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide (CID 7287057) is 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide is Cc1ccc(-c2nc3sc(CCNC(=O)c4ccc(F)c(F)c4)c(C)n3n2)cc1.
What is the InChIKey of 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The InChIKey is QSVAUTXGNFJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-12-3-5-14(6-4-12)19-25-21-27(26-19)13(2)18(29-21)9-10-24-20(28)15-7-8-16(22)17(23)11-15/h3-8,11H,9-10H2,1-2H3,(H,24,28).
What are the key properties of 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide has a molecular weight of 412.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 7287057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).