[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H22N2O3S — CID 7832648

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C22H22N2O3S/c1-16-8-6-7-13-24(16)21(25)15-27-22(26)18-10-3-5-12-20(18)28-19-11-4-2-9-17(19)14-23/h2-5,9-12,16H,6-8,13,15H2,1H3/t16-/m1/s1
InChIKeyXFZXPDNCNWMANZ-MRXNPFEDSA-N
MW394.50 g/mol
LogP4.27
Rot. Bonds5

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7832648) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7832648
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C22H22N2O3S/c1-16-8-6-7-13-24(16)21(25)15-27-22(26)18-10-3-5-12-20(18)28-19-11-4-2-9-17(19)14-23/h2-5,9-12,16H,6-8,13,15H2,1H3/t16-/m1/s1
InChIKeyXFZXPDNCNWMANZ-MRXNPFEDSA-N
XLogP4.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832672
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327333
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-anilinobenzoate
CID 7505878
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511008
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 8015609
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 55317036

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 7832648) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is C[C@@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is XFZXPDNCNWMANZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-8-6-7-13-24(16)21(25)15-27-22(26)18-10-3-5-12-20(18)28-19-11-4-2-9-17(19)14-23/h2-5,9-12,16H,6-8,13,15H2,1H3/t16-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 394.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7832648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).