5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C20H20ClFN4O2S — CID 86949909

IUPAC5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNC(C)(C)c3ccc(F)cc3Cl)s2)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-20(2,15-9-4-12(22)10-16(15)21)23-11-17-25-26-19(29-17)18(27)24-13-5-7-14(28-3)8-6-13/h4-10,23H,11H2,1-3H3,(H,24,27)
InChIKeyFFRQGISKOLFBRP-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.62
Rot. Bonds7

About 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 86949909) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID86949909
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNC(C)(C)c3ccc(F)cc3Cl)s2)cc1
InChIInChI=1S/C20H20ClFN4O2S/c1-20(2,15-9-4-12(22)10-16(15)21)23-11-17-25-26-19(29-17)18(27)24-13-5-7-14(28-3)8-6-13/h4-10,23H,11H2,1-3H3,(H,24,27)
InChIKeyFFRQGISKOLFBRP-UHFFFAOYSA-N
XLogP4.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 86949909) is 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CNC(C)(C)c3ccc(F)cc3Cl)s2)cc1.
What is the InChIKey of 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FFRQGISKOLFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-20(2,15-9-4-12(22)10-16(15)21)23-11-17-25-26-19(29-17)18(27)24-13-5-7-14(28-3)8-6-13/h4-10,23H,11H2,1-3H3,(H,24,27).
What are the key properties of 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 434.92 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 86949909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).