6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one

C18H20N2O4S — CID 90628971

IUPAC6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one
SMILESCSc1ncccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1
InChIInChI=1S/C18H20N2O4S/c1-12-10-14(11-16(21)23-12)24-13-5-8-20(9-6-13)18(22)15-4-3-7-19-17(15)25-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
InChIKeyLDGAYKMZNMBBLS-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.75
Rot. Bonds4

About 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one

6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one (PubChem CID 90628971) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one
PubChem CID90628971
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one
SMILESCSc1ncccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1
InChIInChI=1S/C18H20N2O4S/c1-12-10-14(11-16(21)23-12)24-13-5-8-20(9-6-13)18(22)15-4-3-7-19-17(15)25-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
InChIKeyLDGAYKMZNMBBLS-UHFFFAOYSA-N
XLogP2.75
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629179
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629098
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
4-[1-(adamantane-1-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628983
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one (CID 90628971) is 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one is CSc1ncccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1.
What is the InChIKey of 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one?
The InChIKey is LDGAYKMZNMBBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-10-14(11-16(21)23-12)24-13-5-8-20(9-6-13)18(22)15-4-3-7-19-17(15)25-2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3.
What are the key properties of 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one?
6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one has a molecular weight of 360.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]oxypyran-2-one is sourced from PubChem (CID 90628971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).