9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane

C18H31N5O3S — CID 91908299

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
SMILESCN1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C18H31N5O3S/c1-20-8-10-22(11-9-20)16-3-12-26-18(13-16)4-6-23(7-5-18)27(24,25)17-14-21(2)15-19-17/h14-16H,3-13H2,1-2H3
InChIKeyFHQVLQNSVMYNAS-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.37
Rot. Bonds3

About 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane

9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91908299) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91908299
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
SMILESCN1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C18H31N5O3S/c1-20-8-10-22(11-9-20)16-3-12-26-18(13-16)4-6-23(7-5-18)27(24,25)17-14-21(2)15-19-17/h14-16H,3-13H2,1-2H3
InChIKeyFHQVLQNSVMYNAS-UHFFFAOYSA-N
XLogP0.37
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane with MolForge

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Related Compounds

3-(Methoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azabicyclo[2.2.2]octan-4-ol
CID 118738571
4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
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,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
8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decane
CID 56889940
6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645749
N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131653096
8-(1-Methylimidazol-4-yl)sulfonyl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 134080150
N-1,9-dioxaspiro[5.5]undec-4-yl-1-methyl-1H-imidazole-4-sulfonamide
CID 70736971

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane (CID 91908299) is 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane is CN1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is FHQVLQNSVMYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-20-8-10-22(11-9-20)16-3-12-26-18(13-16)4-6-23(7-5-18)27(24,25)17-14-21(2)15-19-17/h14-16H,3-13H2,1-2H3.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 397.55 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91908299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).