2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide

C22H18ClN3O3S — CID 53182663

IUPAC2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C22H18ClN3O3S/c1-2-26-18-10-7-15(25-20(27)13-29-16-8-5-14(23)6-9-16)12-19(18)30-21-17(22(26)28)4-3-11-24-21/h3-12H,2,13H2,1H3,(H,25,27)
InChIKeyRSODFCLYLGSZCJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.88
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide

2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide (PubChem CID 53182663) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
PubChem CID53182663
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C22H18ClN3O3S/c1-2-26-18-10-7-15(25-20(27)13-29-16-8-5-14(23)6-9-16)12-19(18)30-21-17(22(26)28)4-3-11-24-21/h3-12H,2,13H2,1H3,(H,25,27)
InChIKeyRSODFCLYLGSZCJ-UHFFFAOYSA-N
XLogP4.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
CID 53040326
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630
5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
CID 53182593
2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182552
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 53182501
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide (CID 53182663) is 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide is CCN1C(=O)c2cccnc2Sc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The InChIKey is RSODFCLYLGSZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-2-26-18-10-7-15(25-20(27)13-29-16-8-5-14(23)6-9-16)12-19(18)30-21-17(22(26)28)4-3-11-24-21/h3-12H,2,13H2,1H3,(H,25,27).
What are the key properties of 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide is sourced from PubChem (CID 53182663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).