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

C21H30N2O2S — CID 72877158

IUPAC9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSC(C)C(=O)N1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-17(26-2)20(25)22-14-11-21(12-15-22)10-8-19(24)23(16-21)13-9-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
InChIKeyUEGCNFWAUSJGOR-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.21
Rot. Bonds5

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

9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72877158) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72877158
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSC(C)C(=O)N1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-17(26-2)20(25)22-14-11-21(12-15-22)10-8-19(24)23(16-21)13-9-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
InChIKeyUEGCNFWAUSJGOR-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
N-butan-2-yl-3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72931172
2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922405
2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97134390
2-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810
9-(2-hydroxy-3-methylbutanoyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72874579
9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72843227
9-(3-ethoxypropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72870371
9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872525
9-[(2R)-2-hydroxybutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122526
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
8-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97190991

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72877158) is 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CSC(C)C(=O)N1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1.
What is the InChIKey of 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is UEGCNFWAUSJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-17(26-2)20(25)22-14-11-21(12-15-22)10-8-19(24)23(16-21)13-9-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3.
What are the key properties of 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 374.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72877158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).