2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H17FN4O2S2 — CID 1470475

IUPAC2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccccc1F
InChIInChI=1S/C16H17FN4O2S2/c17-12-7-3-2-6-11(12)14(23)18-15-19-20-16(25-15)24-10-13(22)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19,23)
InChIKeyPXENBXLXSVHOLO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.03
Rot. Bonds5

About 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1470475) has the molecular formula C16H17FN4O2S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1470475
Molecular FormulaC16H17FN4O2S2
Molecular Weight380.47 g/mol
Exact Mass380.08
IUPAC Name2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccccc1F
InChIInChI=1S/C16H17FN4O2S2/c17-12-7-3-2-6-11(12)14(23)18-15-19-20-16(25-15)24-10-13(22)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19,23)
InChIKeyPXENBXLXSVHOLO-UHFFFAOYSA-N
XLogP3.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

Bcr-abl Inhibitor II
CID 3320547
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16188869
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1293833
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1470475) is 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PXENBXLXSVHOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S2/c17-12-7-3-2-6-11(12)14(23)18-15-19-20-16(25-15)24-10-13(22)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19,23).
What are the key properties of 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1470475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).