methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate

C17H21N3O3S — CID 40552184

IUPACmethyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc(C)cc(C)c2C#N)CC1
InChIInChI=1S/C17H21N3O3S/c1-11-8-12(2)19-16(14(11)9-18)24-10-15(21)20-6-4-13(5-7-20)17(22)23-3/h8,13H,4-7,10H2,1-3H3
InChIKeyYPJVJJDTXDOGMC-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.07
Rot. Bonds4

About methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 40552184) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID40552184
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc(C)cc(C)c2C#N)CC1
InChIInChI=1S/C17H21N3O3S/c1-11-8-12(2)19-16(14(11)9-18)24-10-15(21)20-6-4-13(5-7-20)17(22)23-3/h8,13H,4-7,10H2,1-3H3
InChIKeyYPJVJJDTXDOGMC-UHFFFAOYSA-N
XLogP2.07
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 703070
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3721713
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 41432804
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 2672589
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 9118187
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 40552184) is methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nc(C)cc(C)c2C#N)CC1.
What is the InChIKey of methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is YPJVJJDTXDOGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-8-12(2)19-16(14(11)9-18)24-10-15(21)20-6-4-13(5-7-20)17(22)23-3/h8,13H,4-7,10H2,1-3H3.
What are the key properties of methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 40552184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).