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

C22H16F3N3O2S — CID 53182501

IUPACN-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H16F3N3O2S/c1-28-17-8-7-15(12-18(17)31-20-16(21(28)30)6-3-9-26-20)27-19(29)11-13-4-2-5-14(10-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29)
InChIKeyKDLJYNSSJPDDFD-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.02
Rot. Bonds3

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

N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53182501) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53182501
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC NameN-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H16F3N3O2S/c1-28-17-8-7-15(12-18(17)31-20-16(21(28)30)6-3-9-26-20)27-19(29)11-13-4-2-5-14(10-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29)
InChIKeyKDLJYNSSJPDDFD-UHFFFAOYSA-N
XLogP5.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182552
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355
2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182663
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
2-(3-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 123188980
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9145083
ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate
CID 75489563
5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
CID 53182593
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide (CID 53182501) is N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide is CN1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KDLJYNSSJPDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-28-17-8-7-15(12-18(17)31-20-16(21(28)30)6-3-9-26-20)27-19(29)11-13-4-2-5-14(10-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29).
What are the key properties of N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide?
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 443.45 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53182501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).