4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride

C15H22ClF2N3OS — CID 119392818

IUPAC4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H21F2N3OS.ClH/c16-15(17)22-13-4-2-12(3-5-13)14(21)19-6-1-9-20-10-7-18-8-11-20;/h2-5,15,18H,1,6-11H2,(H,19,21);1H
InChIKeyKLUUQKAAASSTFR-UHFFFAOYSA-N
MW365.88 g/mol
LogP2.45
Rot. Bonds7

About 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride

4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 119392818) has the molecular formula C15H22ClF2N3OS and a molecular weight of 365.88 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID119392818
Molecular FormulaC15H22ClF2N3OS
Molecular Weight365.88 g/mol
Exact Mass365.11
IUPAC Name4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCCCN1CCNCC1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H21F2N3OS.ClH/c16-15(17)22-13-4-2-12(3-5-13)14(21)19-6-1-9-20-10-7-18-8-11-20;/h2-5,15,18H,1,6-11H2,(H,19,21);1H
InChIKeyKLUUQKAAASSTFR-UHFFFAOYSA-N
XLogP2.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390747
N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide;hydrochloride
CID 119391119
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
N-(3-piperazin-1-ylpropyl)-4-prop-2-enoxybenzamide;hydrochloride
CID 119393853
4-[methyl(propyl)amino]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119394671
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119390903
N-(3-piperazin-1-ylpropyl)-4-pyrazol-1-ylbenzamide
CID 119391850
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
4-(methoxymethyl)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119393714
4-[(carbamoylamino)methyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391112

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 119392818) is 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.O=C(NCCCN1CCNCC1)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is KLUUQKAAASSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3OS.ClH/c16-15(17)22-13-4-2-12(3-5-13)14(21)19-6-1-9-20-10-7-18-8-11-20;/h2-5,15,18H,1,6-11H2,(H,19,21);1H.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride?
4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 365.88 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 119392818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).