5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C18H21FN4O2S2 — CID 46327775

IUPAC5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NC1CCCCCC1
InChIInChI=1S/C18H21FN4O2S2/c19-12-7-9-14(10-8-12)21-16(25)17-22-23-18(27-17)26-11-15(24)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,20,24)(H,21,25)
InChIKeyDZFLLGBSAKHNRC-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.86
Rot. Bonds6

About 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327775) has the molecular formula C18H21FN4O2S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327775
Molecular FormulaC18H21FN4O2S2
Molecular Weight408.52 g/mol
Exact Mass408.11
IUPAC Name5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NC1CCCCCC1
InChIInChI=1S/C18H21FN4O2S2/c19-12-7-9-14(10-8-12)21-16(25)17-22-23-18(27-17)26-11-15(24)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,20,24)(H,21,25)
InChIKeyDZFLLGBSAKHNRC-UHFFFAOYSA-N
XLogP3.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327943
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
5-[[2-(cyclopentylamino)-2-oxoethoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319914
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
5-[1-(cyclopentylcarbamoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375784
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
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
N-cyclohexyl-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5132751

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327775) is 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(CSc1nnc(C(=O)Nc2ccc(F)cc2)s1)NC1CCCCCC1.
What is the InChIKey of 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DZFLLGBSAKHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S2/c19-12-7-9-14(10-8-12)21-16(25)17-22-23-18(27-17)26-11-15(24)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,20,24)(H,21,25).
What are the key properties of 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).