2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane

C21H35ClN2O2S — CID 166555531

IUPAC2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane
SMILESC/C(=C/S)c1cc(Cl)cc(C)c1OC1CCN(C(=O)CN)CC1.CC.CC
InChIInChI=1S/C17H23ClN2O2S.2C2H6/c1-11-7-13(18)8-15(12(2)10-23)17(11)22-14-3-5-20(6-4-14)16(21)9-19;2*1-2/h7-8,10,14,23H,3-6,9,19H2,1-2H3;2*1-2H3/b12-10-;;
InChIKeySAHDDLPKAWFRFL-VSXCOVETSA-N
MW415.04 g/mol
LogP5.32
Rot. Bonds4

About 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane

2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane (PubChem CID 166555531) has the molecular formula C21H35ClN2O2S and a molecular weight of 415.04 g/mol. Its IUPAC name is 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane
PubChem CID166555531
Molecular FormulaC21H35ClN2O2S
Molecular Weight415.04 g/mol
Exact Mass414.21
IUPAC Name2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane
SMILESC/C(=C/S)c1cc(Cl)cc(C)c1OC1CCN(C(=O)CN)CC1.CC.CC
InChIInChI=1S/C17H23ClN2O2S.2C2H6/c1-11-7-13(18)8-15(12(2)10-23)17(11)22-14-3-5-20(6-4-14)16(21)9-19;2*1-2/h7-8,10,14,23H,3-6,9,19H2,1-2H3;2*1-2H3/b12-10-;;
InChIKeySAHDDLPKAWFRFL-VSXCOVETSA-N
XLogP5.32
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.04
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-[(4-methyl-3-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 67480242
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
2-amino-1-[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591546
methyl 4-[1-(2-aminoacetyl)piperidin-4-yl]oxybenzoate;2-methylpropane
CID 142043170
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
2-amino-1-[4-(2,3-dimethylanilino)piperidin-1-yl]ethanone
CID 67480098
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
tert-butyl 4-(2-carbamoyl-6-chlorophenoxy)piperidine-1-carboxylate
CID 141039770
1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
CID 45202036
[4-(2-aminoethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82883937
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
2-amino-1-[4-[(5-chloro-2-phenyl-1H-indol-7-yl)amino]piperidin-1-yl]ethanone;1-[4-[(5-chloro-2-phenyl-1H-indol-7-yl)amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 68795923

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane?
The IUPAC name of 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane (CID 166555531) is 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane?
The canonical SMILES for 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane is C/C(=C/S)c1cc(Cl)cc(C)c1OC1CCN(C(=O)CN)CC1.CC.CC.
What is the InChIKey of 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane?
The InChIKey is SAHDDLPKAWFRFL-VSXCOVETSA-N. The full InChI is InChI=1S/C17H23ClN2O2S.2C2H6/c1-11-7-13(18)8-15(12(2)10-23)17(11)22-14-3-5-20(6-4-14)16(21)9-19;2*1-2/h7-8,10,14,23H,3-6,9,19H2,1-2H3;2*1-2H3/b12-10-;;.
What are the key properties of 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane?
2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane has a molecular weight of 415.04 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-chloro-2-methyl-6-[(Z)-1-sulfanylprop-1-en-2-yl]phenoxy]piperidin-1-yl]ethanone;ethane is sourced from PubChem (CID 166555531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).