[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C17H22F2N2O2S — CID 49229106

IUPAC[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C17H22F2N2O2S/c18-17(19)24-14-5-3-13(4-6-14)12-20-7-9-21(10-8-20)16(22)15-2-1-11-23-15/h3-6,15,17H,1-2,7-12H2
InChIKeyBLLYGUKAFVDNTA-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.82
Rot. Bonds5

About [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 49229106) has the molecular formula C17H22F2N2O2S and a molecular weight of 356.44 g/mol. Its IUPAC name is [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID49229106
Molecular FormulaC17H22F2N2O2S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C17H22F2N2O2S/c18-17(19)24-14-5-3-13(4-6-14)12-20-7-9-21(10-8-20)16(22)15-2-1-11-23-15/h3-6,15,17H,1-2,7-12H2
InChIKeyBLLYGUKAFVDNTA-UHFFFAOYSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
N-cyclopropyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-2-oxoacetamide
CID 49230244
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
[(2R)-oxolan-2-yl]-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 42190251
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]oxolane-2-carboxamide
CID 8701259
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 45224100
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 32513873
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 49229106) is [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(Cc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is BLLYGUKAFVDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2S/c18-17(19)24-14-5-3-13(4-6-14)12-20-7-9-21(10-8-20)16(22)15-2-1-11-23-15/h3-6,15,17H,1-2,7-12H2.
What are the key properties of [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 356.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 49229106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).