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

C20H28N2O2S — CID 97152355

IUPAC2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O2S/c1-16(25-2)19(24)21-12-10-20(11-13-21)9-8-18(23)22(15-20)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3/t16-/m0/s1
InChIKeyVPUZMORUVYFABZ-INIZCTEOSA-N
MW360.52 g/mol
LogP3.17
Rot. Bonds4

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

2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97152355) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97152355
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H28N2O2S/c1-16(25-2)19(24)21-12-10-20(11-13-21)9-8-18(23)22(15-20)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3/t16-/m0/s1
InChIKeyVPUZMORUVYFABZ-INIZCTEOSA-N
XLogP3.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(2-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72877158
2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72922405
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97134390
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-benzyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911476
2-benzyl-9-(2-propoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847825
2-benzyl-8-[(2R)-2-phenoxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97268865
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72929649
2-benzyl-9-[(4S)-1-methyl-2-oxoimidazolidine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97135499
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
CID 72877372
2-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97152355) is 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is CS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VPUZMORUVYFABZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-16(25-2)19(24)21-12-10-20(11-13-21)9-8-18(23)22(15-20)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97152355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).