4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

C23H18F3N3O2S — CID 22553337

IUPAC4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2Sc2ncccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)16-8-2-3-9-17(16)28-20(30)12-6-14-29-18-10-5-13-27-21(18)32-19-11-4-1-7-15(19)22(29)31/h1-5,7-11,13H,6,12,14H2,(H,28,30)
InChIKeyUDNHLWQANOEMGI-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.63
Rot. Bonds5

About 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 22553337) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID22553337
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2Sc2ncccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)16-8-2-3-9-17(16)28-20(30)12-6-14-29-18-10-5-13-27-21(18)32-19-11-4-1-7-15(19)22(29)31/h1-5,7-11,13H,6,12,14H2,(H,28,30)
InChIKeyUDNHLWQANOEMGI-UHFFFAOYSA-N
XLogP5.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 20885427
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 22553337) is 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is O=C(CCCN1C(=O)c2ccccc2Sc2ncccc21)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is UDNHLWQANOEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)16-8-2-3-9-17(16)28-20(30)12-6-14-29-18-10-5-13-27-21(18)32-19-11-4-1-7-15(19)22(29)31/h1-5,7-11,13H,6,12,14H2,(H,28,30).
What are the key properties of 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 457.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 22553337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).