[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane

C17H27F5N2S — CID 170290136

IUPAC[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCC[C@@H]1CN(C)[C@@H](C)CN1[C@@H](CC)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H27F5N2S/c1-5-15-12-23(4)13(3)11-24(15)17(6-2)14-7-9-16(10-8-14)25(18,19,20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3/t13-,15+,17-/m0/s1
InChIKeyBCQWQONIZFURFD-LXZKKBNFSA-N
MW386.47 g/mol
LogP6.21
Rot. Bonds5

About [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane

[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 170290136) has the molecular formula C17H27F5N2S and a molecular weight of 386.47 g/mol. Its IUPAC name is [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane
PubChem CID170290136
Molecular FormulaC17H27F5N2S
Molecular Weight386.47 g/mol
Exact Mass386.18
IUPAC Name[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane
SMILESCC[C@@H]1CN(C)[C@@H](C)CN1[C@@H](CC)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H27F5N2S/c1-5-15-12-23(4)13(3)11-24(15)17(6-2)14-7-9-16(10-8-14)25(18,19,20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3/t13-,15+,17-/m0/s1
InChIKeyBCQWQONIZFURFD-LXZKKBNFSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane with MolForge

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Related Compounds

3-ethyl-2-(1-phenylpropyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918313
4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628073
2,5-diethyl-1-[1-(3-fluorophenyl)propyl]piperazine
CID 114872128
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CID 61424086
4-[(5R)-4-[1-(4-cyclopropylphenyl)propyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645329
2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-(4-ethylphenyl)ethanamine
CID 83227168
(2S,5R)-2-ethyl-1-iodo-4,5-dimethylpiperazine
CID 170290356
2-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
CID 83219179
1-[1-(4-fluorophenyl)propyl]-2-methylpiperidin-4-amine
CID 113284289
2-[4-(difluoromethyl)phenyl]-2-(2-ethylazepan-1-yl)ethanamine
CID 104689206
4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208105
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane (CID 170290136) is [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane is CC[C@@H]1CN(C)[C@@H](C)CN1[C@@H](CC)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is BCQWQONIZFURFD-LXZKKBNFSA-N. The full InChI is InChI=1S/C17H27F5N2S/c1-5-15-12-23(4)13(3)11-24(15)17(6-2)14-7-9-16(10-8-14)25(18,19,20,21)22/h7-10,13,15,17H,5-6,11-12H2,1-4H3/t13-,15+,17-/m0/s1.
What are the key properties of [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane?
[4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 386.47 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[(2R,5S)-2-ethyl-4,5-dimethylpiperazin-1-yl]propyl]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 170290136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).