1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone

C16H23N3O5S — CID 110390765

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O5S/c1-12-10-14(17-19(12)13-2-9-25(21,22)11-13)15(20)18-5-3-16(4-6-18)23-7-8-24-16/h10,13H,2-9,11H2,1H3
InChIKeyHFQXPLBUYAPLJI-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.53
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone (PubChem CID 110390765) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone
PubChem CID110390765
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O5S/c1-12-10-14(17-19(12)13-2-9-25(21,22)11-13)15(20)18-5-3-16(4-6-18)23-7-8-24-16/h10,13H,2-9,11H2,1H3
InChIKeyHFQXPLBUYAPLJI-UHFFFAOYSA-N
XLogP0.53
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanone
CID 109122924
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 78981307
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone (CID 110390765) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCC3(CC2)OCCO3)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is HFQXPLBUYAPLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12-10-14(17-19(12)13-2-9-25(21,22)11-13)15(20)18-5-3-16(4-6-18)23-7-8-24-16/h10,13H,2-9,11H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 369.44 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 110390765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).