(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one

C15H20F2N2O2S — CID 97231099

IUPAC(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
SMILESCOc1cc([C@H](C)N[C@H]2CCCNC2=O)ccc1SC(F)F
InChIInChI=1S/C15H20F2N2O2S/c1-9(19-11-4-3-7-18-14(11)20)10-5-6-13(22-15(16)17)12(8-10)21-2/h5-6,8-9,11,15,19H,3-4,7H2,1-2H3,(H,18,20)/t9-,11-/m0/s1
InChIKeyGCNLCAUNEGPGHD-ONGXEEELSA-N
MW330.40 g/mol
LogP2.94
Rot. Bonds6

About (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one

(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one (PubChem CID 97231099) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
PubChem CID97231099
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
SMILESCOc1cc([C@H](C)N[C@H]2CCCNC2=O)ccc1SC(F)F
InChIInChI=1S/C15H20F2N2O2S/c1-9(19-11-4-3-7-18-14(11)20)10-5-6-13(22-15(16)17)12(8-10)21-2/h5-6,8-9,11,15,19H,3-4,7H2,1-2H3,(H,18,20)/t9-,11-/m0/s1
InChIKeyGCNLCAUNEGPGHD-ONGXEEELSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one with MolForge

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Related Compounds

3-[1-(4-methoxyphenyl)ethylamino]piperidin-2-one
CID 62092478
3-(1-naphthalen-2-ylethylamino)piperidin-2-one
CID 62092100
3-[1-(4-methylsulfanylphenyl)ethylamino]piperidin-2-one
CID 62094294
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 62093203
3-(1-pyridin-4-ylethylamino)piperidin-2-one
CID 62094103
3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
CID 82888994
4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
CID 63905225
3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one
CID 43782069
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one?
The IUPAC name of (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one (CID 97231099) is (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one is COc1cc([C@H](C)N[C@H]2CCCNC2=O)ccc1SC(F)F.
What is the InChIKey of (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one?
The InChIKey is GCNLCAUNEGPGHD-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-9(19-11-4-3-7-18-14(11)20)10-5-6-13(22-15(16)17)12(8-10)21-2/h5-6,8-9,11,15,19H,3-4,7H2,1-2H3,(H,18,20)/t9-,11-/m0/s1.
What are the key properties of (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one?
(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one has a molecular weight of 330.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one is sourced from PubChem (CID 97231099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).