N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide

C18H28N4O4S — CID 139003270

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCOCC3(CCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H28N4O4S/c1-14-9-16(22(20-14)15-3-8-27(24,25)11-15)19-17(23)10-21-6-7-26-13-18(12-21)4-2-5-18/h9,15H,2-8,10-13H2,1H3,(H,19,23)
InChIKeyAANJPUPFLYTODX-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.99
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide (PubChem CID 139003270) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide
PubChem CID139003270
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCOCC3(CCC3)C2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H28N4O4S/c1-14-9-16(22(20-14)15-3-8-27(24,25)11-15)19-17(23)10-21-6-7-26-13-18(12-21)4-2-5-18/h9,15H,2-8,10-13H2,1H3,(H,19,23)
InChIKeyAANJPUPFLYTODX-UHFFFAOYSA-N
XLogP0.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55465671
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 43062028
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 55463949
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 96558546
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide (CID 139003270) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide is Cc1cc(NC(=O)CN2CCOCC3(CCC3)C2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide?
The InChIKey is AANJPUPFLYTODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-14-9-16(22(20-14)15-3-8-27(24,25)11-15)19-17(23)10-21-6-7-26-13-18(12-21)4-2-5-18/h9,15H,2-8,10-13H2,1H3,(H,19,23).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide has a molecular weight of 396.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide is sourced from PubChem (CID 139003270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).