1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone

C19H31N5O4S — CID 91924303

IUPAC1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C19H31N5O4S/c1-16(25)22-8-10-23(11-9-22)17-3-12-28-19(13-17)4-6-24(7-5-19)29(26,27)18-14-21(2)15-20-18/h14-15,17H,3-13H2,1-2H3
InChIKeyKFOYQUZQDONLTE-UHFFFAOYSA-N
MW425.56 g/mol
LogP0.29
Rot. Bonds3

About 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone

1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone (PubChem CID 91924303) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone
PubChem CID91924303
Molecular FormulaC19H31N5O4S
Molecular Weight425.56 g/mol
Exact Mass425.21
IUPAC Name1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C19H31N5O4S/c1-16(25)22-8-10-23(11-9-22)17-3-12-28-19(13-17)4-6-24(7-5-19)29(26,27)18-14-21(2)15-20-18/h14-15,17H,3-13H2,1-2H3
InChIKeyKFOYQUZQDONLTE-UHFFFAOYSA-N
XLogP0.29
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{1-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]piperidin-4-YL}-N-(oxan-4-YL)propanamide
CID 91906140
N-{1-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]piperidin-4-YL}-N-(oxan-4-YL)cyclopropanecarboxamide
CID 91906222
4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
1-methyl-1H-imidazol-4-yl [4-(4-methylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl] sulfone
CID 91908299
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
9-[(1-Methyl-1H-imidazol-4-YL)sulfonyl]-4-[4-(propan-2-YL)piperazin-1-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 91912121
4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91917997
4-(2-Methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 91918124
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-Methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 110203882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone (CID 91924303) is 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1.
What is the InChIKey of 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KFOYQUZQDONLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-16(25)22-8-10-23(11-9-22)17-3-12-28-19(13-17)4-6-24(7-5-19)29(26,27)18-14-21(2)15-20-18/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone?
1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone has a molecular weight of 425.56 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91924303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).