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

C21H33N3OS — CID 70720382

IUPAC9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSC(C)CCN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C21H33N3OS/c1-18(26-2)6-12-23-14-9-21(10-15-23)8-5-20(25)24(17-21)13-7-19-4-3-11-22-16-19/h3-4,11,16,18H,5-10,12-15,17H2,1-2H3
InChIKeyHBZVDCJVMLFOKR-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.47
Rot. Bonds7

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

9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70720382) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70720382
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSC(C)CCN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C21H33N3OS/c1-18(26-2)6-12-23-14-9-21(10-15-23)8-5-20(25)24(17-21)13-7-19-4-3-11-22-16-19/h3-4,11,16,18H,5-10,12-15,17H2,1-2H3
InChIKeyHBZVDCJVMLFOKR-UHFFFAOYSA-N
XLogP3.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72888632
9-(6-methylpyrimidin-4-yl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70713152
2-(2-methoxyethyl)-9-[(3S)-3-methylsulfanylbutyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97143626
9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72939168
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-(dimethylamino)pyrazin-2-yl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850393
9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72877158
9-[(2-methylpyrazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98895621
9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72939438
9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72928587
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70720382) is 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CSC(C)CCN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.
What is the InChIKey of 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HBZVDCJVMLFOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-18(26-2)6-12-23-14-9-21(10-15-23)8-5-20(25)24(17-21)13-7-19-4-3-11-22-16-19/h3-4,11,16,18H,5-10,12-15,17H2,1-2H3.
What are the key properties of 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylsulfanylbutyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70720382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).