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

C15H15FN4O2S2 — CID 1470635

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1F
InChIInChI=1S/C15H15FN4O2S2/c16-10-6-1-2-7-11(10)17-12(21)8-23-15-20-19-14(24-15)18-13(22)9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,17,21)(H,18,19,22)
InChIKeyGUXRQXGCEHOGPL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.15
Rot. Bonds6

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

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 1470635) has the molecular formula C15H15FN4O2S2 and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID1470635
Molecular FormulaC15H15FN4O2S2
Molecular Weight366.44 g/mol
Exact Mass366.06
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1F
InChIInChI=1S/C15H15FN4O2S2/c16-10-6-1-2-7-11(10)17-12(21)8-23-15-20-19-14(24-15)18-13(22)9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,17,21)(H,18,19,22)
InChIKeyGUXRQXGCEHOGPL-UHFFFAOYSA-N
XLogP3.15
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.15
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 N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 1470635) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is O=C(CSc1nnc(NC(=O)C2CCC2)s1)Nc1ccccc1F.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is GUXRQXGCEHOGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S2/c16-10-6-1-2-7-11(10)17-12(21)8-23-15-20-19-14(24-15)18-13(22)9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 1470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).