9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane

C20H35N5O3S — CID 91912121

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C20H35N5O3S/c1-17(2)23-9-11-24(12-10-23)18-4-13-28-20(14-18)5-7-25(8-6-20)29(26,27)19-15-22(3)16-21-19/h15-18H,4-14H2,1-3H3
InChIKeyMSCFZEBVUSCFQF-UHFFFAOYSA-N
MW425.60 g/mol
LogP1.15
Rot. Bonds4

About 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane

9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91912121) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91912121
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C20H35N5O3S/c1-17(2)23-9-11-24(12-10-23)18-4-13-28-20(14-18)5-7-25(8-6-20)29(26,27)19-15-22(3)16-21-19/h15-18H,4-14H2,1-3H3
InChIKeyMSCFZEBVUSCFQF-UHFFFAOYSA-N
XLogP1.15
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane (CID 91912121) is 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane is CC(C)N1CCN(C2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is MSCFZEBVUSCFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-17(2)23-9-11-24(12-10-23)18-4-13-28-20(14-18)5-7-25(8-6-20)29(26,27)19-15-22(3)16-21-19/h15-18H,4-14H2,1-3H3.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane?
9-(1-methylimidazol-4-yl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 425.60 g/mol, XLogP of 1.15, 4 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-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91912121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).