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

C22H18FN3O2S — CID 20948665

IUPACN-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C22H18FN3O2S/c23-15-6-3-7-16(14-15)25-20(27)11-5-13-26-18-9-1-2-10-19(18)29-21-17(22(26)28)8-4-12-24-21/h1-4,6-10,12,14H,5,11,13H2,(H,25,27)
InChIKeyFOUZUQFEIRXURM-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.75
Rot. Bonds5

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

N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (PubChem CID 20948665) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
PubChem CID20948665
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C22H18FN3O2S/c23-15-6-3-7-16(14-15)25-20(27)11-5-13-26-18-9-1-2-10-19(18)29-21-17(22(26)28)8-4-12-24-21/h1-4,6-10,12,14H,5,11,13H2,(H,25,27)
InChIKeyFOUZUQFEIRXURM-UHFFFAOYSA-N
XLogP4.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The IUPAC name of N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (CID 20948665) is N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is O=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The InChIKey is FOUZUQFEIRXURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-15-6-3-7-16(14-15)25-20(27)11-5-13-26-18-9-1-2-10-19(18)29-21-17(22(26)28)8-4-12-24-21/h1-4,6-10,12,14H,5,11,13H2,(H,25,27).
What are the key properties of N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide has a molecular weight of 407.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is sourced from PubChem (CID 20948665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).