2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C17H25ClF3N3O2S — CID 120811618

IUPAC2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCOc1ccc(SC(C)C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H24F3N3O2S.ClH/c1-12(26-14-5-3-13(25-2)4-6-14)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
InChIKeyZSTSGUZZUMCDFH-UHFFFAOYSA-N
MW427.92 g/mol
LogP2.55
Rot. Bonds7

About 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120811618) has the molecular formula C17H25ClF3N3O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120811618
Molecular FormulaC17H25ClF3N3O2S
Molecular Weight427.92 g/mol
Exact Mass427.13
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCOc1ccc(SC(C)C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H24F3N3O2S.ClH/c1-12(26-14-5-3-13(25-2)4-6-14)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
InChIKeyZSTSGUZZUMCDFH-UHFFFAOYSA-N
XLogP2.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813428
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
2-(4-methoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811739
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
2-(3,4-difluorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812855
2-naphthalen-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813563
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120811919
2-(4-propoxyphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812152
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813410
2-(3-chlorophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813833
N-(2-amino-2-methylpropyl)-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119625878
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120811618) is 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is COc1ccc(SC(C)C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is ZSTSGUZZUMCDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S.ClH/c1-12(26-14-5-3-13(25-2)4-6-14)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-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120811618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).