1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C16H18FN5O2S2 — CID 7385221

IUPAC1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C16H18FN5O2S2/c17-11-4-6-12(7-5-11)18-14(24)19-15-20-21-16(26-15)25-10-13(23)22-8-2-1-3-9-22/h4-7H,1-3,8-10H2,(H2,18,19,20,24)
InChIKeyQLHFZGXOYMVWSY-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.43
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7385221) has the molecular formula C16H18FN5O2S2 and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID7385221
Molecular FormulaC16H18FN5O2S2
Molecular Weight395.49 g/mol
Exact Mass395.09
IUPAC Name1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C16H18FN5O2S2/c17-11-4-6-12(7-5-11)18-14(24)19-15-20-21-16(26-15)25-10-13(23)22-8-2-1-3-9-22/h4-7H,1-3,8-10H2,(H2,18,19,20,24)
InChIKeyQLHFZGXOYMVWSY-UHFFFAOYSA-N
XLogP3.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 7385221) is 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCCCC2)s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is QLHFZGXOYMVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S2/c17-11-4-6-12(7-5-11)18-14(24)19-15-20-21-16(26-15)25-10-13(23)22-8-2-1-3-9-22/h4-7H,1-3,8-10H2,(H2,18,19,20,24).
What are the key properties of 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 395.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7385221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).