8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C13H21N3O4S2 — CID 118743931

IUPAC8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1
InChIInChI=1S/C13H21N3O4S2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12/h2,7H,3-6,8-11H2,1H3
InChIKeyKDIYPRAQBMEBMZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.01
Rot. Bonds3

About 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118743931) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118743931
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1
InChIInChI=1S/C13H21N3O4S2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12/h2,7H,3-6,8-11H2,1H3
InChIKeyKDIYPRAQBMEBMZ-UHFFFAOYSA-N
XLogP0.01
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118743931) is 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CS(=O)(=O)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.
What is the InChIKey of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is KDIYPRAQBMEBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-22(17,18)16-4-5-19-11-13(10-16)9-15(3-6-20-13)8-12-14-2-7-21-12/h2,7H,3-6,8-11H2,1H3.
What are the key properties of 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 347.46 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118743931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).