[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H26N2O3S — CID 7832672

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C24H26N2O3S/c1-16-9-8-10-17(2)26(16)23(27)18(3)29-24(28)20-12-5-7-14-22(20)30-21-13-6-4-11-19(21)15-25/h4-7,11-14,16-18H,8-10H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyBYTAUELQXGQXQB-KZNAEPCWSA-N
MW422.55 g/mol
LogP5.04
Rot. Bonds5

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7832672) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7832672
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C24H26N2O3S/c1-16-9-8-10-17(2)26(16)23(27)18(3)29-24(28)20-12-5-7-14-22(20)30-21-13-6-4-11-19(21)15-25/h4-7,11-14,16-18H,8-10H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyBYTAUELQXGQXQB-KZNAEPCWSA-N
XLogP5.04
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645348
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 11903429
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(1R)-2-oxocyclohexyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 8764745
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808304
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786386

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 7832672) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is BYTAUELQXGQXQB-KZNAEPCWSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-9-8-10-17(2)26(16)23(27)18(3)29-24(28)20-12-5-7-14-22(20)30-21-13-6-4-11-19(21)15-25/h4-7,11-14,16-18H,8-10H2,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7832672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).