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

C13H21N3O3S2 — CID 97372278

IUPAC9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)16-5-2-13(3-6-16)11-15(7-8-19-13)10-12-14-4-9-20-12/h4,9H,2-3,5-8,10-11H2,1H3
InChIKeyCMHJWPIMXUOZMP-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.77
Rot. Bonds3

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

9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372278) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372278
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)16-5-2-13(3-6-16)11-15(7-8-19-13)10-12-14-4-9-20-12/h4,9H,2-3,5-8,10-11H2,1H3
InChIKeyCMHJWPIMXUOZMP-UHFFFAOYSA-N
XLogP0.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372278) is 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is CMHJWPIMXUOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-21(17,18)16-5-2-13(3-6-16)11-15(7-8-19-13)10-12-14-4-9-20-12/h4,9H,2-3,5-8,10-11H2,1H3.
What are the key properties of 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 331.46 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).