9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H29N3O2S — CID 72888632

IUPAC9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCCC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C20H29N3O2S/c1-26-14-6-19(25)22-12-8-20(9-13-22)7-4-18(24)23(16-20)11-5-17-3-2-10-21-15-17/h2-3,10,15H,4-9,11-14,16H2,1H3
InChIKeyCAPIEFOYYDSPDO-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.61
Rot. Bonds6

About 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72888632) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72888632
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCCC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C20H29N3O2S/c1-26-14-6-19(25)22-12-8-20(9-13-22)7-4-18(24)23(16-20)11-5-17-3-2-10-21-15-17/h2-3,10,15H,4-9,11-14,16H2,1H3
InChIKeyCAPIEFOYYDSPDO-UHFFFAOYSA-N
XLogP2.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72928587
9-[(2R)-2-hydroxybutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122526
9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154898118
9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70720382
9-(4-methylpiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72937261
9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72939438
9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72877158
9-(3-ethoxypropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72870371
9-(6-methylpyrimidin-4-yl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70713152
9-[3-(dimethylamino)pyrazin-2-yl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850393
2-(2-hydroxyethyl)-9-[3-(3-methoxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72874006
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72888632) is 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CSCCC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.
What is the InChIKey of 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CAPIEFOYYDSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-26-14-6-19(25)22-12-8-20(9-13-22)7-4-18(24)23(16-20)11-5-17-3-2-10-21-15-17/h2-3,10,15H,4-9,11-14,16H2,1H3.
What are the key properties of 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72888632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).