5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H22ClFN4OS — CID 60523326

IUPAC5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccccc1Cl)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1
InChIInChI=1S/C22H22ClFN4OS/c1-14(18-4-2-3-5-19(18)23)28(17-10-11-17)13-20-26-27-22(30-20)21(29)25-12-15-6-8-16(24)9-7-15/h2-9,14,17H,10-13H2,1H3,(H,25,29)
InChIKeyJIZLXQMJQUCEMY-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.99
Rot. Bonds8

About 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 60523326) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID60523326
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC Name5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccccc1Cl)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1
InChIInChI=1S/C22H22ClFN4OS/c1-14(18-4-2-3-5-19(18)23)28(17-10-11-17)13-20-26-27-22(30-20)21(29)25-12-15-6-8-16(24)9-7-15/h2-9,14,17H,10-13H2,1H3,(H,25,29)
InChIKeyJIZLXQMJQUCEMY-UHFFFAOYSA-N
XLogP4.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30705151
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
CID 46991940
N-(2-chlorobenzyl)-2-(4-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl)acetamide
CID 49699923
1-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476893
5-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 17536436
N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18124373
N-benzyl-5-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 18266766
N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533883
N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533890
5-[[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 25470914
5-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 25470917
5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 25550731

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 60523326) is 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC(c1ccccc1Cl)N(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)C1CC1.
What is the InChIKey of 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JIZLXQMJQUCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-14(18-4-2-3-5-19(18)23)28(17-10-11-17)13-20-26-27-22(30-20)21(29)25-12-15-6-8-16(24)9-7-15/h2-9,14,17H,10-13H2,1H3,(H,25,29).
What are the key properties of 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)ethyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 60523326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).