4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one

C21H32N2O3S — CID 169420497

IUPAC4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-15(2)4-5-18-14-16(3)19(21(25)26-18)20(24)23-8-6-17(7-9-23)22-10-12-27-13-11-22/h14-15,17H,4-13H2,1-3H3
InChIKeyXRRXBDPVKHPTFW-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.19
Rot. Bonds5

About 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one

4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one (PubChem CID 169420497) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one
PubChem CID169420497
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C21H32N2O3S/c1-15(2)4-5-18-14-16(3)19(21(25)26-18)20(24)23-8-6-17(7-9-23)22-10-12-27-13-11-22/h14-15,17H,4-13H2,1-3H3
InChIKeyXRRXBDPVKHPTFW-UHFFFAOYSA-N
XLogP3.19
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170502797
3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 169414702
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
CID 171387225
3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170512638
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 170510078
4-methyl-6-(3-methylbutyl)-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyran-3-carboxamide
CID 170512843
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170512389
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one?
The IUPAC name of 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one (CID 169420497) is 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one.
What is the SMILES notation for 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one?
The canonical SMILES for 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(N2CCSCC2)CC1.
What is the InChIKey of 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one?
The InChIKey is XRRXBDPVKHPTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)4-5-18-14-16(3)19(21(25)26-18)20(24)23-8-6-17(7-9-23)22-10-12-27-13-11-22/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one?
4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one has a molecular weight of 392.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one is sourced from PubChem (CID 169420497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).