2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone

C19H30N4O5S — CID 91908877

IUPAC2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCOCC2)CCO3)c1
InChIInChI=1S/C19H30N4O5S/c1-21-14-17(20-15-21)29(25,26)23-5-3-19(4-6-23)13-16(2-9-28-19)12-18(24)22-7-10-27-11-8-22/h14-16H,2-13H2,1H3
InChIKeyJRTIXVBPIGMEQS-UHFFFAOYSA-N
MW426.54 g/mol
LogP0.62
Rot. Bonds4

About 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone

2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone (PubChem CID 91908877) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone
PubChem CID91908877
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCOCC2)CCO3)c1
InChIInChI=1S/C19H30N4O5S/c1-21-14-17(20-15-21)29(25,26)23-5-3-19(4-6-23)13-16(2-9-28-19)12-18(24)22-7-10-27-11-8-22/h14-16H,2-13H2,1H3
InChIKeyJRTIXVBPIGMEQS-UHFFFAOYSA-N
XLogP0.62
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-cyclopropyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919363
N,N-dimethyl-2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919414
9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72898368
1-(4-{9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}piperazino)-1-ethanone
CID 91924303
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137035
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137036
(3R,4aR,8aS)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366419
9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-4-[4-(2-methylpropyl)piperazin-1-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 124070298
(3S,4aS,8aR)-N-methyl-6-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124809038
(4S)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462309
(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
CID 125462310

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone (CID 91908877) is 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone is Cn1cnc(S(=O)(=O)N2CCC3(CC2)CC(CC(=O)N2CCOCC2)CCO3)c1.
What is the InChIKey of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is JRTIXVBPIGMEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-21-14-17(20-15-21)29(25,26)23-5-3-19(4-6-23)13-16(2-9-28-19)12-18(24)22-7-10-27-11-8-22/h14-16H,2-13H2,1H3.
What are the key properties of 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone?
2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 426.54 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 91908877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).