N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide

C18H14ClFN4O2S — CID 24792438

IUPACN-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C18H14ClFN4O2S/c19-14-8-13(6-7-15(14)20)24(18(26)16-11-27-23-22-16)10-17(25)21-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,21,25)
InChIKeyDBCIZXBADKTBAK-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.29
Rot. Bonds6

About N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide (PubChem CID 24792438) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide
PubChem CID24792438
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C18H14ClFN4O2S/c19-14-8-13(6-7-15(14)20)24(18(26)16-11-27-23-22-16)10-17(25)21-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,21,25)
InChIKeyDBCIZXBADKTBAK-UHFFFAOYSA-N
XLogP3.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,2,3]Thiadiazole-4-carboxylic acid (benzylcarbamoyl-methyl)-(2-chloro-benzyl)-amide
CID 1445672
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452284
N-(4-ethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399
[1,2,3]Thiadiazole-4-carboxylic acid (3-chloro-phenyl)-cyclopentylcarbamoylmethyl-amide
CID 1467648
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 3219191
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[(4-chloro-phenyl)-cyclohexylcarbamoyl-methyl]-amide
CID 3219478
[1,2,3]Thiadiazole-4-carboxylic acid (5-chloro-2-methyl-phenyl)-cyclopentylcarbamoylmethyl-amide
CID 3222122
N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(2-phenylphenyl)thiadiazole-4-carboxamide
CID 3222136
[1,2,3]Thiadiazole-4-carboxylic acid [(4-fluoro-benzylcarbamoyl)-methyl]-(2-m-tolyl-ethyl)-amide
CID 3222305
[1,2,3]Thiadiazole-4-carboxylic acid (phenethylcarbamoyl-methyl)-p-tolyl-amide
CID 24792289

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide (CID 24792438) is N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide is O=C(CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide?
The InChIKey is DBCIZXBADKTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c19-14-8-13(6-7-15(14)20)24(18(26)16-11-27-23-22-16)10-17(25)21-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,21,25).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 24792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).