1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

C22H38N2O2S — CID 5022292

IUPAC1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCC1)CC(C)(C)C
InChIInChI=1S/C22H38N2O2S/c1-17(16-21(2,3)4)15-19(25)23-11-9-22(10-12-23)24(13-14-27-22)20(26)18-7-5-6-8-18/h17-18H,5-16H2,1-4H3
InChIKeyGWJCEDKPDOPHSL-UHFFFAOYSA-N
MW394.63 g/mol
LogP4.53
Rot. Bonds4

About 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 5022292) has the molecular formula C22H38N2O2S and a molecular weight of 394.63 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
PubChem CID5022292
Molecular FormulaC22H38N2O2S
Molecular Weight394.63 g/mol
Exact Mass394.27
IUPAC Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCC1)CC(C)(C)C
InChIInChI=1S/C22H38N2O2S/c1-17(16-21(2,3)4)15-19(25)23-11-9-22(10-12-23)24(13-14-27-22)20(26)18-7-5-6-8-18/h17-18H,5-16H2,1-4H3
InChIKeyGWJCEDKPDOPHSL-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 3440246
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
[8-(cyclobutanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
CID 3544228
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 4021612
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 5212651
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3877023
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
CID 4031387
4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
CID 63125277
2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3964615
cyclopentyl-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5022310

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (CID 5022292) is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCC1)CC(C)(C)C.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is GWJCEDKPDOPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2S/c1-17(16-21(2,3)4)15-19(25)23-11-9-22(10-12-23)24(13-14-27-22)20(26)18-7-5-6-8-18/h17-18H,5-16H2,1-4H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 394.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 5022292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).