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

C19H18ClFN4OS — CID 34209304

IUPAC5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C19H18ClFN4OS/c1-25(11-14-2-6-15(20)7-3-14)12-17-23-24-19(27-17)18(26)22-10-13-4-8-16(21)9-5-13/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyNLVWXWBDACIWKG-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.89
Rot. Bonds7

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

5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 34209304) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID34209304
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C19H18ClFN4OS/c1-25(11-14-2-6-15(20)7-3-14)12-17-23-24-19(27-17)18(26)22-10-13-4-8-16(21)9-5-13/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyNLVWXWBDACIWKG-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 34209304) is 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CN(Cc1ccc(Cl)cc1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NLVWXWBDACIWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-25(11-14-2-6-15(20)7-3-14)12-17-23-24-19(27-17)18(26)22-10-13-4-8-16(21)9-5-13/h2-9H,10-12H2,1H3,(H,22,26).
What are the key properties of 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 34209304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).