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

C18H16ClFN4OS — CID 18124373

IUPACN-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)c1ccccc1F
InChIInChI=1S/C18H16ClFN4OS/c1-11(14-4-2-3-5-15(14)20)21-10-16-23-24-18(26-16)17(25)22-13-8-6-12(19)7-9-13/h2-9,11,21H,10H2,1H3,(H,22,25)
InChIKeyXBXWSBOMZKDSMH-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.43
Rot. Bonds6

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

N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 18124373) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID18124373
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC NameN-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)c1ccccc1F
InChIInChI=1S/C18H16ClFN4OS/c1-11(14-4-2-3-5-15(14)20)21-10-16-23-24-18(26-16)17(25)22-13-8-6-12(19)7-9-13/h2-9,11,21H,10H2,1H3,(H,22,25)
InChIKeyXBXWSBOMZKDSMH-UHFFFAOYSA-N
XLogP4.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 18124373) is N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is CC(NCc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)c1ccccc1F.
What is the InChIKey of N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XBXWSBOMZKDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-11(14-4-2-3-5-15(14)20)21-10-16-23-24-18(26-16)17(25)22-13-8-6-12(19)7-9-13/h2-9,11,21H,10H2,1H3,(H,22,25).
What are the key properties of N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[[1-(2-fluorophenyl)ethylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 18124373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).