2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C17H25ClF3N3OS — CID 120813410

IUPAC2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCC(C)Sc1ccccc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3N3OS.ClH/c1-12(2)25-14-6-4-3-5-13(14)16(24)22-11-15(17(18,19)20)23-9-7-21-8-10-23;/h3-6,12,15,21H,7-11H2,1-2H3,(H,22,24);1H
InChIKeyIECKCJQHAKPBFW-UHFFFAOYSA-N
MW411.92 g/mol
LogP3.17
Rot. Bonds6

About 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120813410) has the molecular formula C17H25ClF3N3OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120813410
Molecular FormulaC17H25ClF3N3OS
Molecular Weight411.92 g/mol
Exact Mass411.14
IUPAC Name2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCC(C)Sc1ccccc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H24F3N3OS.ClH/c1-12(2)25-14-6-4-3-5-13(14)16(24)22-11-15(17(18,19)20)23-9-7-21-8-10-23;/h3-6,12,15,21H,7-11H2,1-2H3,(H,22,24);1H
InChIKeyIECKCJQHAKPBFW-UHFFFAOYSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811350
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813829
2-anilino-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811339
2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813428
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 120811961
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 120811321
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
2-prop-2-enoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813289
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811888

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120813410) is 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is CC(C)Sc1ccccc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is IECKCJQHAKPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3OS.ClH/c1-12(2)25-14-6-4-3-5-13(14)16(24)22-11-15(17(18,19)20)23-9-7-21-8-10-23;/h3-6,12,15,21H,7-11H2,1-2H3,(H,22,24);1H.
What are the key properties of 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 411.92 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120813410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).