3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane

C16H27N3O4S — CID 97412826

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCc1noc(C)c1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2
InChIInChI=1S/C16H27N3O4S/c1-13-15(14(2)23-17-13)10-18-6-4-16(5-7-18)11-19(24(3,20)21)8-9-22-12-16/h4-12H2,1-3H3
InChIKeyFXVLTWAJZFXWOE-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.17
Rot. Bonds3

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane (PubChem CID 97412826) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane
PubChem CID97412826
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCc1noc(C)c1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2
InChIInChI=1S/C16H27N3O4S/c1-13-15(14(2)23-17-13)10-18-6-4-16(5-7-18)11-19(24(3,20)21)8-9-22-12-16/h4-12H2,1-3H3
InChIKeyFXVLTWAJZFXWOE-UHFFFAOYSA-N
XLogP1.17
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384929
10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646878
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384859
4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 131640043
(5S)-10-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472248
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679025
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole
CID 97483105
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
[(5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97483169
4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483085
4-[[(5S)-2-benzylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483078

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane (CID 97412826) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane is Cc1noc(C)c1CN1CCC2(CC1)COCCN(S(C)(=O)=O)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The InChIKey is FXVLTWAJZFXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-13-15(14(2)23-17-13)10-18-6-4-16(5-7-18)11-19(24(3,20)21)8-9-22-12-16/h4-12H2,1-3H3.
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane has a molecular weight of 357.48 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97412826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).