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

C21H24N2O3S — CID 51153841

IUPACmethyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C21H24N2O3S/c1-14-6-7-18(15(2)13-14)27-19-17(5-4-10-22-19)20(24)23-11-8-16(9-12-23)21(25)26-3/h4-7,10,13,16H,8-9,11-12H2,1-3H3
InChIKeyJBFJTEXCINADDH-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.87
Rot. Bonds4

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

methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 51153841) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
PubChem CID51153841
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1
InChIInChI=1S/C21H24N2O3S/c1-14-6-7-18(15(2)13-14)27-19-17(5-4-10-22-19)20(24)23-11-8-16(9-12-23)21(25)26-3/h4-7,10,13,16H,8-9,11-12H2,1-3H3
InChIKeyJBFJTEXCINADDH-UHFFFAOYSA-N
XLogP3.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949770
2-(2,4-dimethylphenyl)sulfanyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55848235
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38602740
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995354
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
N-[1-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655240
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
CID 4791741
methyl 1-(2-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 78950884
2-(2,4-dimethylphenyl)sulfanyl-N'-(pyridine-2-carbonyl)pyridine-3-carbohydrazide
CID 32615130

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate (CID 51153841) is methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2C)CC1.
What is the InChIKey of methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is JBFJTEXCINADDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-6-7-18(15(2)13-14)27-19-17(5-4-10-22-19)20(24)23-11-8-16(9-12-23)21(25)26-3/h4-7,10,13,16H,8-9,11-12H2,1-3H3.
What are the key properties of methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 51153841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).