4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

C22H23N5OS — CID 25247067

IUPAC4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12
InChIInChI=1S/C22H23N5OS/c1-14-24-25-21-27(14)26-20(29-21)17-7-5-15(6-8-17)13-23-19(28)16-9-11-18(12-10-16)22(2,3)4/h5-12H,13H2,1-4H3,(H,23,28)
InChIKeyFPOFGJLNJIQUEO-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.39
Rot. Bonds4

About 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25247067) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25247067
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12
InChIInChI=1S/C22H23N5OS/c1-14-24-25-21-27(14)26-20(29-21)17-7-5-15(6-8-17)13-23-19(28)16-9-11-18(12-10-16)22(2,3)4/h5-12H,13H2,1-4H3,(H,23,28)
InChIKeyFPOFGJLNJIQUEO-UHFFFAOYSA-N
XLogP4.39
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25247067) is 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12.
What is the InChIKey of 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is FPOFGJLNJIQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14-24-25-21-27(14)26-20(29-21)17-7-5-15(6-8-17)13-23-19(28)16-9-11-18(12-10-16)22(2,3)4/h5-12H,13H2,1-4H3,(H,23,28).
What are the key properties of 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 405.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 25247067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).