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

C21H30N2O2S — CID 72922405

IUPAC2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSC(C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-3-26-17(2)20(25)22-13-11-21(12-14-22)10-9-19(24)23(16-21)15-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
InChIKeySTICGZZNGAYZLM-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.56
Rot. Bonds5

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

2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72922405) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72922405
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSC(C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-3-26-17(2)20(25)22-13-11-21(12-14-22)10-9-19(24)23(16-21)15-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
InChIKeySTICGZZNGAYZLM-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72922405) is 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is CCSC(C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is STICGZZNGAYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-3-26-17(2)20(25)22-13-11-21(12-14-22)10-9-19(24)23(16-21)15-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3.
What are the key properties of 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 374.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(2-ethylsulfanylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72922405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).