ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate

C22H26N2O3S — CID 32618409

IUPACethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H26N2O3S/c1-4-27-22(26)17-9-12-24(13-10-17)21(25)19-6-5-11-23-20(19)28-18-8-7-15(2)16(3)14-18/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3
InChIKeyPWTKSLWHMGSIOB-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.26
Rot. Bonds5

About ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 32618409) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
PubChem CID32618409
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nameethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H26N2O3S/c1-4-27-22(26)17-9-12-24(13-10-17)21(25)19-6-5-11-23-20(19)28-18-8-7-15(2)16(3)14-18/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3
InChIKeyPWTKSLWHMGSIOB-UHFFFAOYSA-N
XLogP4.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 24644690
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 51072373
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 51153841
ethyl 1-(1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)piperidine-4-carboxylate
CID 7619301
[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone
CID 55976720
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(furan-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24660892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate (CID 32618409) is ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is PWTKSLWHMGSIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-27-22(26)17-9-12-24(13-10-17)21(25)19-6-5-11-23-20(19)28-18-8-7-15(2)16(3)14-18/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 32618409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).