5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole

C20H27N3O3S — CID 72840168

IUPAC5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCC2(CC1)CC(c1ccccc1)CN(C)C2
InChIInChI=1S/C20H27N3O3S/c1-16-19(13-21-26-16)27(24,25)23-10-8-20(9-11-23)12-18(14-22(2)15-20)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3
InChIKeyLCTDFSFGIISESD-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.87
Rot. Bonds3

About 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole

5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole (PubChem CID 72840168) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole
PubChem CID72840168
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCC2(CC1)CC(c1ccccc1)CN(C)C2
InChIInChI=1S/C20H27N3O3S/c1-16-19(13-21-26-16)27(24,25)23-10-8-20(9-11-23)12-18(14-22(2)15-20)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3
InChIKeyLCTDFSFGIISESD-UHFFFAOYSA-N
XLogP2.87
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72928821
(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97455008
(4R)-2-ethyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97130354
[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97453778
[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 97446177
4-methyl-5-[[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole
CID 97113099
5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 72924688
5-[[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 97148905
1-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methylsulfanylethanone
CID 72868702
(1-ethyl-5-methylpyrazol-4-yl)-[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97199126
3-(methoxymethyl)-5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,2,4-oxadiazole
CID 72889845
(4S)-9-[(5-ethyl-2-pyridinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97150369

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole?
The IUPAC name of 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole (CID 72840168) is 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole is Cc1oncc1S(=O)(=O)N1CCC2(CC1)CC(c1ccccc1)CN(C)C2.
What is the InChIKey of 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole?
The InChIKey is LCTDFSFGIISESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16-19(13-21-26-16)27(24,25)23-10-8-20(9-11-23)12-18(14-22(2)15-20)17-6-4-3-5-7-17/h3-7,13,18H,8-12,14-15H2,1-2H3.
What are the key properties of 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole?
5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole has a molecular weight of 389.52 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole is sourced from PubChem (CID 72840168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).