3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

C23H24N2O5S — CID 20861033

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C23H24N2O5S/c1-2-25-18-15-16(21(26)24-11-9-23(10-12-24)29-13-14-30-23)7-8-20(18)31(28)19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3
InChIKeyXCNJBOJIHJLIRS-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.81
Rot. Bonds2

About 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 20861033) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID20861033
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIInChI=1S/C23H24N2O5S/c1-2-25-18-15-16(21(26)24-11-9-23(10-12-24)29-13-14-30-23)7-8-20(18)31(28)19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3
InChIKeyXCNJBOJIHJLIRS-UHFFFAOYSA-N
XLogP2.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.81
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-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 20861033) is 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XCNJBOJIHJLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-2-25-18-15-16(21(26)24-11-9-23(10-12-24)29-13-14-30-23)7-8-20(18)31(28)19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 440.52 g/mol, XLogP of 2.81, 2 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-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20861033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).