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

C18H28N4O4S — CID 72898368

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(CC4CCCO4)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
InChIKeyPEROSSKNPSXDJM-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.99
Rot. Bonds4

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

9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72898368) 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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72898368
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(CC4CCCO4)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
InChIKeyPEROSSKNPSXDJM-UHFFFAOYSA-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

1-{4-(methoxymethyl)-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922164
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(morpholin-4-YL)ethan-1-one
CID 91908877
2-{9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undecan-4-YL}-1-(pyrrolidin-1-YL)ethan-1-one
CID 91908879
N,N-dimethyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919414
3-Methoxy-4-{1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]piperidin-4-YL}-1-(propan-2-YL)azetidin-2-one
CID 124048691
4-{1-[(1,2-Dimethyl-1H-imidazol-4-YL)sulfonyl]-3-fluoropiperidine-3-carbonyl}morpholine
CID 132338884
4-{3-Fluoro-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]piperidine-3-carbonyl}morpholine
CID 132338887
4-{4-Fluoro-1-[(1-methyl-1H-imidazol-4-YL)sulfonyl]piperidine-4-carbonyl}morpholine
CID 132443809
Ethyl 1-[2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetyl]piperidine-3-carboxylate
CID 20947137
2-{4-[(4-Methylpiperidin-1-YL)sulfonyl]-1H-imidazol-1-YL}-1-(morpholin-4-YL)ethan-1-one
CID 20949716
Ethyl 1-[2-(4-morpholin-4-ylsulfonylimidazol-1-yl)acetyl]piperidine-2-carboxylate
CID 20949741
2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 50792491

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72898368) is 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cn1cnc(S(=O)(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)c1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PEROSSKNPSXDJM-UHFFFAOYSA-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.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(1-methylimidazol-4-yl)sulfonyl-2-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72898368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).