2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone

C22H29N3O3S — CID 139012124

IUPAC2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone
SMILESCc1cc(C)n(-c2ccc(CC(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc2)n1
InChIInChI=1S/C22H29N3O3S/c1-17-14-18(2)25(23-17)20-8-6-19(7-9-20)15-21(26)24-12-13-29(27,28)22(16-24)10-4-3-5-11-22/h6-9,14H,3-5,10-13,15-16H2,1-2H3
InChIKeyWDZLRLWFCONTCH-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.99
Rot. Bonds3

About 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 139012124) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone
PubChem CID139012124
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone
SMILESCc1cc(C)n(-c2ccc(CC(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc2)n1
InChIInChI=1S/C22H29N3O3S/c1-17-14-18(2)25(23-17)20-8-6-19(7-9-20)15-21(26)24-12-13-29(27,28)22(16-24)10-4-3-5-11-22/h6-9,14H,3-5,10-13,15-16H2,1-2H3
InChIKeyWDZLRLWFCONTCH-UHFFFAOYSA-N
XLogP2.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 94487432
1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067103
4-cyano-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 48957771
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120804316
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxamide
CID 42244842
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528704
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626
(2S)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]oxolane-2-carboxamide
CID 51725560
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone (CID 139012124) is 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone is Cc1cc(C)n(-c2ccc(CC(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc2)n1.
What is the InChIKey of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is WDZLRLWFCONTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17-14-18(2)25(23-17)20-8-6-19(7-9-20)15-21(26)24-12-13-29(27,28)22(16-24)10-4-3-5-11-22/h6-9,14H,3-5,10-13,15-16H2,1-2H3.
What are the key properties of 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone?
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 139012124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).