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

C21H22ClFN4OS — CID 60513214

IUPAC5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)N(Cc1cccc(Cl)c1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C21H22ClFN4OS/c1-14(2)27(12-16-4-3-5-17(22)10-16)13-19-25-26-21(29-19)20(28)24-11-15-6-8-18(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeyCZFNDRIVSJFNPT-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.67
Rot. Bonds8

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

5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 60513214) has the molecular formula C21H22ClFN4OS and a molecular weight of 432.95 g/mol. Its IUPAC name is 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID60513214
Molecular FormulaC21H22ClFN4OS
Molecular Weight432.95 g/mol
Exact Mass432.12
IUPAC Name5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)N(Cc1cccc(Cl)c1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C21H22ClFN4OS/c1-14(2)27(12-16-4-3-5-17(22)10-16)13-19-25-26-21(29-19)20(28)24-11-15-6-8-18(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeyCZFNDRIVSJFNPT-UHFFFAOYSA-N
XLogP4.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N2-[(3-Chlorophenyl)methyl]-N5-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353704
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586550
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138586551
2-[3-[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-oxopyridazin-1-yl]-N-cyclobutylacetamide
CID 168762780
(3-chlorophenyl)methyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
CID 7237019
(3-chlorophenyl)methyl-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylazanium
CID 7237021
N-(4-chlorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16332503
N-(4-chlorophenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16332690

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 60513214) is 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)N(Cc1cccc(Cl)c1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CZFNDRIVSJFNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS/c1-14(2)27(12-16-4-3-5-17(22)10-16)13-19-25-26-21(29-19)20(28)24-11-15-6-8-18(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,24,28).
What are the key properties of 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 60513214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).