5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C22H25N3O3S — CID 5091166

IUPAC5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3CCOCC3)cc21
InChIInChI=1S/C22H25N3O3S/c1-2-25-18-15-16(21(26)23-9-10-24-11-13-28-14-12-24)7-8-20(18)29-19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3,(H,23,26)
InChIKeyVDFVGDHAODAYDX-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.88
Rot. Bonds5

About 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5091166) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5091166
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3CCOCC3)cc21
InChIInChI=1S/C22H25N3O3S/c1-2-25-18-15-16(21(26)23-9-10-24-11-13-28-14-12-24)7-8-20(18)29-19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3,(H,23,26)
InChIKeyVDFVGDHAODAYDX-UHFFFAOYSA-N
XLogP2.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661803
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5091166) is 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3CCOCC3)cc21.
What is the InChIKey of 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VDFVGDHAODAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-25-18-15-16(21(26)23-9-10-24-11-13-28-14-12-24)7-8-20(18)29-19-6-4-3-5-17(19)22(25)27/h3-8,15H,2,9-14H2,1H3,(H,23,26).
What are the key properties of 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5091166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).