9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C14H23N3O3S2 — CID 97372279

IUPAC9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-3-14(4-7-17)12-16(8-9-20-14)11-13-15-5-10-21-13/h5,10H,2-4,6-9,11-12H2,1H3
InChIKeyUNJWQZKNWYBKRJ-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.16
Rot. Bonds4

About 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372279) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372279
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-3-14(4-7-17)12-16(8-9-20-14)11-13-15-5-10-21-13/h5,10H,2-4,6-9,11-12H2,1H3
InChIKeyUNJWQZKNWYBKRJ-UHFFFAOYSA-N
XLogP1.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372279) is 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is CCS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is UNJWQZKNWYBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-2-22(18,19)17-6-3-14(4-7-17)12-16(8-9-20-14)11-13-15-5-10-21-13/h5,10H,2-4,6-9,11-12H2,1H3.
What are the key properties of 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 345.49 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).