2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide

C19H18ClFN4OS — CID 3419701

IUPAC2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C19H18ClFN4OS/c1-25(12-18(26)22-11-14-4-8-16(21)9-5-14)19-23-17(24-27-19)10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeySAUZKAAGHFJNNQ-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.67
Rot. Bonds7

About 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide

2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3419701) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3419701
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C19H18ClFN4OS/c1-25(12-18(26)22-11-14-4-8-16(21)9-5-14)19-23-17(24-27-19)10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeySAUZKAAGHFJNNQ-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 3419701) is 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccc(F)cc1)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SAUZKAAGHFJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-25(12-18(26)22-11-14-4-8-16(21)9-5-14)19-23-17(24-27-19)10-13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3,(H,22,26).
What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 404.90 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3419701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).