2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide

C21H15ClFN3O2S — CID 53182552

IUPAC2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C21H15ClFN3O2S/c1-26-17-8-7-12(25-19(27)11-14-15(22)5-2-6-16(14)23)10-18(17)29-20-13(21(26)28)4-3-9-24-20/h2-10H,11H2,1H3,(H,25,27)
InChIKeyFIEZNNBGDYNPJJ-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.80
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide

2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide (PubChem CID 53182552) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
PubChem CID53182552
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C21H15ClFN3O2S/c1-26-17-8-7-12(25-19(27)11-14-15(22)5-2-6-16(14)23)10-18(17)29-20-13(21(26)28)4-3-9-24-20/h2-10H,11H2,1H3,(H,25,27)
InChIKeyFIEZNNBGDYNPJJ-UHFFFAOYSA-N
XLogP4.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 53182501
2-(2-chloro-6-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 26906989
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182663
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-(2-fluoro-4-methylphenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173371
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979
2-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)acetamide
CID 9413330
2-(2-chloro-6-fluorophenyl)-N-(4-methylphenyl)acetamide
CID 2112014
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide (CID 53182552) is 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide is CN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
The InChIKey is FIEZNNBGDYNPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c1-26-17-8-7-12(25-19(27)11-14-15(22)5-2-6-16(14)23)10-18(17)29-20-13(21(26)28)4-3-9-24-20/h2-10H,11H2,1H3,(H,25,27).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide?
2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide has a molecular weight of 427.89 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide is sourced from PubChem (CID 53182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).