N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide

C20H21N3O3S — CID 22511607

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H21N3O3S/c1-2-23-16-13-14(21-20(25)22-9-11-26-12-10-22)7-8-18(16)27-17-6-4-3-5-15(17)19(23)24/h3-8,13H,2,9-12H2,1H3,(H,21,25)
InChIKeyRMRDVVVPTIOWHL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.68
Rot. Bonds2

About N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide (PubChem CID 22511607) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
PubChem CID22511607
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H21N3O3S/c1-2-23-16-13-14(21-20(25)22-9-11-26-12-10-22)7-8-18(16)27-17-6-4-3-5-15(17)19(23)24/h3-8,13H,2,9-12H2,1H3,(H,21,25)
InChIKeyRMRDVVVPTIOWHL-UHFFFAOYSA-N
XLogP3.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide (CID 22511607) is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide is CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCOCC3)cc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide?
The InChIKey is RMRDVVVPTIOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-23-16-13-14(21-20(25)22-9-11-26-12-10-22)7-8-18(16)27-17-6-4-3-5-15(17)19(23)24/h3-8,13H,2,9-12H2,1H3,(H,21,25).
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide is sourced from PubChem (CID 22511607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).