N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C15H17FN4O2S2 — CID 5091069

IUPACN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C15H17FN4O2S2/c1-9(2)7-12(21)18-14-19-20-15(24-14)23-8-13(22)17-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyHTBCQAVLWRMOJH-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.39
Rot. Bonds7

About N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 5091069) has the molecular formula C15H17FN4O2S2 and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID5091069
Molecular FormulaC15H17FN4O2S2
Molecular Weight368.46 g/mol
Exact Mass368.08
IUPAC NameN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C15H17FN4O2S2/c1-9(2)7-12(21)18-14-19-20-15(24-14)23-8-13(22)17-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyHTBCQAVLWRMOJH-UHFFFAOYSA-N
XLogP3.39
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
Succinamide, N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-N'-phenyl-
CID 1390721
2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
N-(5-((2-((3,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 4345257
3-methyl-N-[5-(phenylsulfamoyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 22517468
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 22517984
N-[(2E)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-N'-phenylbutanediamide
CID 944343
1-(4-Fluorophenyl)-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660808
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 5091069) is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is HTBCQAVLWRMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S2/c1-9(2)7-12(21)18-14-19-20-15(24-14)23-8-13(22)17-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 368.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 5091069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).