2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

C16H19ClF2N4OS2 — CID 171700169

IUPAC2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N4OS2.ClH/c17-11-4-5-12(13(18)10-11)14(23)19-15-20-21-16(25-15)24-9-8-22-6-2-1-3-7-22;/h4-5,10H,1-3,6-9H2,(H,19,20,23);1H
InChIKeyGSJPXOOLONFUSD-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.07
Rot. Bonds6

About 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride

2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (PubChem CID 171700169) has the molecular formula C16H19ClF2N4OS2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
PubChem CID171700169
Molecular FormulaC16H19ClF2N4OS2
Molecular Weight420.94 g/mol
Exact Mass420.07
IUPAC Name2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N4OS2.ClH/c17-11-4-5-12(13(18)10-11)14(23)19-15-20-21-16(25-15)24-9-8-22-6-2-1-3-7-22;/h4-5,10H,1-3,6-9H2,(H,19,20,23);1H
InChIKeyGSJPXOOLONFUSD-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride (CID 171700169) is 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is Cl.O=C(Nc1nnc(SCCN2CCCCC2)s1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
The InChIKey is GSJPXOOLONFUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS2.ClH/c17-11-4-5-12(13(18)10-11)14(23)19-15-20-21-16(25-15)24-9-8-22-6-2-1-3-7-22;/h4-5,10H,1-3,6-9H2,(H,19,20,23);1H.
What are the key properties of 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride?
2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 171700169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).