3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

C18H17N3O4S — CID 126470236

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H17N3O4S/c22-15(20-7-5-18(6-8-20)24-9-10-25-18)12-11-19-17-21(16(12)23)13-3-1-2-4-14(13)26-17/h1-4,11H,5-10H2
InChIKeyTUFDWOAWKCFTHL-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.89
Rot. Bonds1

About 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 126470236) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID126470236
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3ccccc3n2c1=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H17N3O4S/c22-15(20-7-5-18(6-8-20)24-9-10-25-18)12-11-19-17-21(16(12)23)13-3-1-2-4-14(13)26-17/h1-4,11H,5-10H2
InChIKeyTUFDWOAWKCFTHL-UHFFFAOYSA-N
XLogP1.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one 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 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 126470236) is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is O=C(c1cnc2sc3ccccc3n2c1=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is TUFDWOAWKCFTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-15(20-7-5-18(6-8-20)24-9-10-25-18)12-11-19-17-21(16(12)23)13-3-1-2-4-14(13)26-17/h1-4,11H,5-10H2.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one?
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 371.42 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 126470236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).