9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O4S — CID 97137035

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1
InChIInChI=1S/C18H28N4O4S/c1-20-12-16(19-14-20)27(24,25)22-8-6-18(7-9-22)5-4-17(23)21(13-18)11-15-3-2-10-26-15/h12,14-15H,2-11,13H2,1H3/t15-/m0/s1
InChIKeyPEROSSKNPSXDJM-HNNXBMFYSA-N
MW396.51 g/mol
LogP0.99
Rot. Bonds4

About 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97137035) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97137035
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1
InChIInChI=1S/C18H28N4O4S/c1-20-12-16(19-14-20)27(24,25)22-8-6-18(7-9-22)5-4-17(23)21(13-18)11-15-3-2-10-26-15/h12,14-15H,2-11,13H2,1H3/t15-/m0/s1
InChIKeyPEROSSKNPSXDJM-HNNXBMFYSA-N
XLogP0.99
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122972
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97195441
9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72918622
2-[[(2R)-oxolan-2-yl]methyl]-9-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97127207
9-[2-(4-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97141984
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-[6-(dimethylamino)pyridine-3-carbonyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127843
9-(6-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848631

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97137035) is 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PEROSSKNPSXDJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-20-12-16(19-14-20)27(24,25)22-8-6-18(7-9-22)5-4-17(23)21(13-18)11-15-3-2-10-26-15/h12,14-15H,2-11,13H2,1H3/t15-/m0/s1.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.51 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97137035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).