3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

C23H26N2O3S — CID 20861034

IUPAC3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc21
InChIInChI=1S/C23H26N2O3S/c1-4-25-19-12-17(22(26)24-13-15(2)11-16(3)14-24)9-10-21(19)29(28)20-8-6-5-7-18(20)23(25)27/h5-10,12,15-16H,4,11,13-14H2,1-3H3
InChIKeyPLRBQBWXHVONDX-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.95
Rot. Bonds2

About 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 20861034) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID20861034
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc21
InChIInChI=1S/C23H26N2O3S/c1-4-25-19-12-17(22(26)24-13-15(2)11-16(3)14-24)9-10-21(19)29(28)20-8-6-5-7-18(20)23(25)27/h5-10,12,15-16H,4,11,13-14H2,1-3H3
InChIKeyPLRBQBWXHVONDX-UHFFFAOYSA-N
XLogP3.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 20861034) is 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc21.
What is the InChIKey of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is PLRBQBWXHVONDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-25-19-12-17(22(26)24-13-15(2)11-16(3)14-24)9-10-21(19)29(28)20-8-6-5-7-18(20)23(25)27/h5-10,12,15-16H,4,11,13-14H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 410.54 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).