[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate

C18H29N3O3S2 — CID 3759463

IUPAC[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C18H29N3O3S2/c1-19(2)17(25)26-12-15(22)20-10-6-14(7-11-20)21-13-18(24-16(21)23)8-4-3-5-9-18/h14H,3-13H2,1-2H3
InChIKeyCFEDAQVFOKSYEY-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.71
Rot. Bonds3

About [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate

[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate (PubChem CID 3759463) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate
PubChem CID3759463
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C18H29N3O3S2/c1-19(2)17(25)26-12-15(22)20-10-6-14(7-11-20)21-13-18(24-16(21)23)8-4-3-5-9-18/h14H,3-13H2,1-2H3
InChIKeyCFEDAQVFOKSYEY-UHFFFAOYSA-N
XLogP2.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(2-phenylethenylsulfonyl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3534413
[2-[4-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 5004117
3-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 5181192
3-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3834044
methyl 6-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 4586707
3-cyclohexyl-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 165496385
3-[1-(furan-3-ylmethyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 74225351
3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3824347
3-cyclopropyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 84781302
3-cyclobutyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 84789780
3-[2-[cyclohexyl(methyl)amino]ethyl]-8-(2-ethoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70745840
3-(1-propanoylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 110710638

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate (CID 3759463) is [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)N1CCC(N2CC3(CCCCC3)OC2=O)CC1.
What is the InChIKey of [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate?
The InChIKey is CFEDAQVFOKSYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-19(2)17(25)26-12-15(22)20-10-6-14(7-11-20)21-13-18(24-16(21)23)8-4-3-5-9-18/h14H,3-13H2,1-2H3.
What are the key properties of [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate?
[2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate has a molecular weight of 399.58 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)piperidin-1-yl]ethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3759463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).