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

C19H18ClFN4OS — CID 46594246

IUPAC5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1nnc(C(=O)NCc2ccc(F)cc2)s1)c1ccccc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-12(15-4-2-3-5-16(15)20)22-11-17-24-25-19(27-17)18(26)23-10-13-6-8-14(21)9-7-13/h2-9,12,22H,10-11H2,1H3,(H,23,26)
InChIKeyCWIZSOVOFQZGJX-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.11
Rot. Bonds7

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

5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46594246) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46594246
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(NCc1nnc(C(=O)NCc2ccc(F)cc2)s1)c1ccccc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-12(15-4-2-3-5-16(15)20)22-11-17-24-25-19(27-17)18(26)23-10-13-6-8-14(21)9-7-13/h2-9,12,22H,10-11H2,1H3,(H,23,26)
InChIKeyCWIZSOVOFQZGJX-UHFFFAOYSA-N
XLogP4.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46594246) is 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC(NCc1nnc(C(=O)NCc2ccc(F)cc2)s1)c1ccccc1Cl.
What is the InChIKey of 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CWIZSOVOFQZGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-12(15-4-2-3-5-16(15)20)22-11-17-24-25-19(27-17)18(26)23-10-13-6-8-14(21)9-7-13/h2-9,12,22H,10-11H2,1H3,(H,23,26).
What are the key properties of 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46594246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).