5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole

C21H28N4O3S — CID 87051825

IUPAC5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C)CC3c2noc(C3CC3)n2)cc1
InChIInChI=1S/C21H28N4O3S/c1-15-3-7-17(8-4-15)29(26,27)25-11-9-21(10-12-25)14-24(2)13-18(21)19-22-20(28-23-19)16-5-6-16/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3
InChIKeyIYJCCBIRTZGMDJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.76
Rot. Bonds4

About 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole

5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole (PubChem CID 87051825) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole
PubChem CID87051825
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C)CC3c2noc(C3CC3)n2)cc1
InChIInChI=1S/C21H28N4O3S/c1-15-3-7-17(8-4-15)29(26,27)25-11-9-21(10-12-25)14-24(2)13-18(21)19-22-20(28-23-19)16-5-6-16/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3
InChIKeyIYJCCBIRTZGMDJ-UHFFFAOYSA-N
XLogP2.76
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole (CID 87051825) is 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(C)CC3c2noc(C3CC3)n2)cc1.
What is the InChIKey of 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole?
The InChIKey is IYJCCBIRTZGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-3-7-17(8-4-15)29(26,27)25-11-9-21(10-12-25)14-24(2)13-18(21)19-22-20(28-23-19)16-5-6-16/h3-4,7-8,16,18H,5-6,9-14H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole has a molecular weight of 416.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[2-methyl-8-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 87051825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).