2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide

C22H16FN5OS2 — CID 108810407

IUPAC2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4sc(-c5ccc(F)cc5)nc4C)nn23)cc1
InChIInChI=1S/C22H16FN5OS2/c1-12-3-5-14(6-4-12)17-11-30-22-26-21(27-28(17)22)25-19(29)18-13(2)24-20(31-18)15-7-9-16(23)10-8-15/h3-11H,1-2H3,(H,25,27,29)
InChIKeyHAYDCPRMYCVMIW-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide

2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 108810407) has the molecular formula C22H16FN5OS2 and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID108810407
Molecular FormulaC22H16FN5OS2
Molecular Weight449.54 g/mol
Exact Mass449.08
IUPAC Name2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4sc(-c5ccc(F)cc5)nc4C)nn23)cc1
InChIInChI=1S/C22H16FN5OS2/c1-12-3-5-14(6-4-12)17-11-30-22-26-21(27-28(17)22)25-19(29)18-13(2)24-20(31-18)15-7-9-16(23)10-8-15/h3-11H,1-2H3,(H,25,27,29)
InChIKeyHAYDCPRMYCVMIW-UHFFFAOYSA-N
XLogP5.59
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234
methyl 3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728393
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3,4-dimethoxybenzamide
CID 108752185
5-chloro-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752239
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108728014
2-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108727955
3,4,5-triethoxy-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752208
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
3-acetamido-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752032
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide (CID 108810407) is 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide is Cc1ccc(-c2csc3nc(NC(=O)c4sc(-c5ccc(F)cc5)nc4C)nn23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is HAYDCPRMYCVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS2/c1-12-3-5-14(6-4-12)17-11-30-22-26-21(27-28(17)22)25-19(29)18-13(2)24-20(31-18)15-7-9-16(23)10-8-15/h3-11H,1-2H3,(H,25,27,29).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide?
2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108810407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).