1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone

C17H28N4O2S — CID 131940633

IUPAC1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
SMILESCCn1cc(CN2CCC3(CC2)CN(C(=O)CSC)CCO3)cn1
InChIInChI=1S/C17H28N4O2S/c1-3-21-12-15(10-18-21)11-19-6-4-17(5-7-19)14-20(8-9-23-17)16(22)13-24-2/h10,12H,3-9,11,13-14H2,1-2H3
InChIKeyNFQWUNIUMAUSKA-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.46
Rot. Bonds5

About 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone

1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone (PubChem CID 131940633) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
PubChem CID131940633
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
SMILESCCn1cc(CN2CCC3(CC2)CN(C(=O)CSC)CCO3)cn1
InChIInChI=1S/C17H28N4O2S/c1-3-21-12-15(10-18-21)11-19-6-4-17(5-7-19)14-20(8-9-23-17)16(22)13-24-2/h10,12H,3-9,11,13-14H2,1-2H3
InChIKeyNFQWUNIUMAUSKA-UHFFFAOYSA-N
XLogP1.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid
CID 154911723
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
cyclopent-3-en-1-yl-[9-(1-ethylpyrazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131895640
1-[(3R)-8-[(1-ethylpyrazol-4-yl)methyl]-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124952937
1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone
CID 143843631
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70782523
(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
CID 110156033
2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one
CID 56913907
2-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906680
[1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780625
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone (CID 131940633) is 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone is CCn1cc(CN2CCC3(CC2)CN(C(=O)CSC)CCO3)cn1.
What is the InChIKey of 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone?
The InChIKey is NFQWUNIUMAUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-21-12-15(10-18-21)11-19-6-4-17(5-7-19)14-20(8-9-23-17)16(22)13-24-2/h10,12H,3-9,11,13-14H2,1-2H3.
What are the key properties of 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone?
1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone has a molecular weight of 352.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 131940633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).