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

C24H25FN4OS — CID 18575081

IUPAC4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1
InChIInChI=1S/C24H25FN4OS/c1-3-4-5-17-6-8-19(9-7-17)23(30)26-15-14-21-16(2)29-24(31-21)27-22(28-29)18-10-12-20(25)13-11-18/h6-13H,3-5,14-15H2,1-2H3,(H,26,30)
InChIKeyPUYYZWVGEYSXNQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.22
Rot. Bonds8

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

4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide (PubChem CID 18575081) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
PubChem CID18575081
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1
InChIInChI=1S/C24H25FN4OS/c1-3-4-5-17-6-8-19(9-7-17)23(30)26-15-14-21-16(2)29-24(31-21)27-22(28-29)18-10-12-20(25)13-11-18/h6-13H,3-5,14-15H2,1-2H3,(H,26,30)
InChIKeyPUYYZWVGEYSXNQ-UHFFFAOYSA-N
XLogP5.22
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The IUPAC name of 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide (CID 18575081) is 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The canonical SMILES for 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide is CCCCc1ccc(C(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1.
What is the InChIKey of 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
The InChIKey is PUYYZWVGEYSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-3-4-5-17-6-8-19(9-7-17)23(30)26-15-14-21-16(2)29-24(31-21)27-22(28-29)18-10-12-20(25)13-11-18/h6-13H,3-5,14-15H2,1-2H3,(H,26,30).
What are the key properties of 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide?
4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 18575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).