ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate

C22H22N2O3S — CID 78780461

IUPACethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C22H22N2O3S/c1-2-27-22(26)16-11-13-24(14-12-16)21(25)18-8-4-6-10-20(18)28-19-9-5-3-7-17(19)15-23/h3-10,16H,2,11-14H2,1H3
InChIKeyZXWYURBPTREOTG-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.12
Rot. Bonds5

About ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate

ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate (PubChem CID 78780461) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
PubChem CID78780461
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Nameethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C22H22N2O3S/c1-2-27-22(26)16-11-13-24(14-12-16)21(25)18-8-4-6-10-20(18)28-19-9-5-3-7-17(19)15-23/h3-10,16H,2,11-14H2,1H3
InChIKeyZXWYURBPTREOTG-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475
ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33216942
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate (CID 78780461) is ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1.
What is the InChIKey of ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate?
The InChIKey is ZXWYURBPTREOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-27-22(26)16-11-13-24(14-12-16)21(25)18-8-4-6-10-20(18)28-19-9-5-3-7-17(19)15-23/h3-10,16H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78780461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).