(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

C21H25N3O3S — CID 7805114

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)N2CCCCC2)n1
InChIInChI=1S/C21H25N3O3S/c1-15-12-16(2)23-21(22-15)28-14-17-8-4-5-9-18(17)20(26)27-13-19(25)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3
InChIKeyVJYCPVBRLXEAOX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.56
Rot. Bonds6

About (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7805114) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7805114
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)N2CCCCC2)n1
InChIInChI=1S/C21H25N3O3S/c1-15-12-16(2)23-21(22-15)28-14-17-8-4-5-9-18(17)20(26)27-13-19(25)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3
InChIKeyVJYCPVBRLXEAOX-UHFFFAOYSA-N
XLogP3.56
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805117
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805105
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805067
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 8894383
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805089
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513127
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
CID 7725460
(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate
CID 75416815

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7805114) is (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is Cc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)N2CCCCC2)n1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is VJYCPVBRLXEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-12-16(2)23-21(22-15)28-14-17-8-4-5-9-18(17)20(26)27-13-19(25)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 399.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7805114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).