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

C18H16ClFN4OS — CID 30705151

IUPAC5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)Cc1ccccc1Cl
InChIInChI=1S/C18H16ClFN4OS/c1-24(10-12-4-2-3-5-15(12)19)11-16-22-23-18(26-16)17(25)21-14-8-6-13(20)7-9-14/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyGLOBPBYCKKBGEU-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.21
Rot. Bonds6

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

5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30705151) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID30705151
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)Cc1ccccc1Cl
InChIInChI=1S/C18H16ClFN4OS/c1-24(10-12-4-2-3-5-15(12)19)11-16-22-23-18(26-16)17(25)21-14-8-6-13(20)7-9-14/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyGLOBPBYCKKBGEU-UHFFFAOYSA-N
XLogP4.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 30705151) is 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CN(Cc1nnc(C(=O)Nc2ccc(F)cc2)s1)Cc1ccccc1Cl.
What is the InChIKey of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GLOBPBYCKKBGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-24(10-12-4-2-3-5-15(12)19)11-16-22-23-18(26-16)17(25)21-14-8-6-13(20)7-9-14/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30705151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).