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

C18H26N2O3S — CID 97134390

IUPAC2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccco3)C2)CC1
InChIInChI=1S/C18H26N2O3S/c1-14(24-2)17(22)19-9-7-18(8-10-19)6-5-16(21)20(13-18)12-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOBHFPHVTCHMGRD-AWEZNQCLSA-N
MW350.48 g/mol
LogP2.76
Rot. Bonds4

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

2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97134390) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97134390
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccco3)C2)CC1
InChIInChI=1S/C18H26N2O3S/c1-14(24-2)17(22)19-9-7-18(8-10-19)6-5-16(21)20(13-18)12-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOBHFPHVTCHMGRD-AWEZNQCLSA-N
XLogP2.76
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152355
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-(2-hydroxyethyl)-9-[(2R)-2-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97119810
(5R)-2-ethyl-10-(furan-2-ylmethyl)-7-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360197
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-ethyl-9-[(2R)-2-(methylamino)-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97126301
9-(2-propoxypropanoyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872755
8-(furan-2-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72846195
9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97134429
2-(2-methoxyethyl)-9-[(2R)-3-methyl-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152362

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97134390) is 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is CS[C@@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccco3)C2)CC1.
What is the InChIKey of 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OBHFPHVTCHMGRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14(24-2)17(22)19-9-7-18(8-10-19)6-5-16(21)20(13-18)12-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-9-[(2S)-2-methylsulfanylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97134390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).