[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C23H24N2O3S — CID 7414672

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C23H24N2O3S/c1-16-11-13-25(14-12-16)22(26)17(2)28-23(27)19-8-4-6-10-21(19)29-20-9-5-3-7-18(20)15-24/h3-10,16-17H,11-14H2,1-2H3/t17-/m0/s1
InChIKeyGMUCXLCIDWCFNH-KRWDZBQOSA-N
MW408.52 g/mol
LogP4.51
Rot. Bonds5

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7414672) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7414672
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C23H24N2O3S/c1-16-11-13-25(14-12-16)22(26)17(2)28-23(27)19-8-4-6-10-21(19)29-20-9-5-3-7-18(20)15-24/h3-10,16-17H,11-14H2,1-2H3/t17-/m0/s1
InChIKeyGMUCXLCIDWCFNH-KRWDZBQOSA-N
XLogP4.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832672
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832648
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 7414672) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is CC1CCN(C(=O)[C@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is GMUCXLCIDWCFNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-16-11-13-25(14-12-16)22(26)17(2)28-23(27)19-8-4-6-10-21(19)29-20-9-5-3-7-18(20)15-24/h3-10,16-17H,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7414672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).