3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one

C22H22N2O4S — CID 3240545

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C22H22N2O4S/c1-23-17-14-15(20(25)24-10-8-22(9-11-24)27-12-13-28-22)6-7-19(17)29-18-5-3-2-4-16(18)21(23)26/h2-7,14H,8-13H2,1H3
InChIKeyHFACEIXXPMCFNE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.41
Rot. Bonds1

About 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 3240545) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID3240545
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C22H22N2O4S/c1-23-17-14-15(20(25)24-10-8-22(9-11-24)27-12-13-28-22)6-7-19(17)29-18-5-3-2-4-16(18)21(23)26/h2-7,14H,8-13H2,1H3
InChIKeyHFACEIXXPMCFNE-UHFFFAOYSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one (CID 3240545) is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is HFACEIXXPMCFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-23-17-14-15(20(25)24-10-8-22(9-11-24)27-12-13-28-22)6-7-19(17)29-18-5-3-2-4-16(18)21(23)26/h2-7,14H,8-13H2,1H3.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one?
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 410.50 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-methylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 3240545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).