N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

C17H15FN4O2S3 — CID 46327812

IUPACN-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCc1cccs1
InChIInChI=1S/C17H15FN4O2S3/c18-11-3-5-12(6-4-11)20-15(24)16-21-22-17(27-16)26-10-14(23)19-8-7-13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,19,23)(H,20,24)
InChIKeyJFQIAINJOCYIPE-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.44
Rot. Bonds8

About N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327812) has the molecular formula C17H15FN4O2S3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327812
Molecular FormulaC17H15FN4O2S3
Molecular Weight422.53 g/mol
Exact Mass422.03
IUPAC NameN-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCc1cccs1
InChIInChI=1S/C17H15FN4O2S3/c18-11-3-5-12(6-4-11)20-15(24)16-21-22-17(27-16)26-10-14(23)19-8-7-13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,19,23)(H,20,24)
InChIKeyJFQIAINJOCYIPE-UHFFFAOYSA-N
XLogP3.44
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
2-N-phenyl-5-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46354001
5-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50783518
5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327775
2-(4-acetamidophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 51153283
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55384644
N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7593711
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327874

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (CID 46327812) is N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NCCc1cccs1.
What is the InChIKey of N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JFQIAINJOCYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S3/c18-11-3-5-12(6-4-11)20-15(24)16-21-22-17(27-16)26-10-14(23)19-8-7-13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H,19,23)(H,20,24).
What are the key properties of N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).