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

C22H19N3O2S — CID 6625355

IUPACN-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2Sc2ncccc21)NCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(24-15-16-7-2-1-3-8-16)12-14-25-18-10-6-13-23-21(18)28-19-11-5-4-9-17(19)22(25)27/h1-11,13H,12,14-15H2,(H,24,26)
InChIKeyROTYGHCXRYYEJF-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.90
Rot. Bonds5

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

N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide (PubChem CID 6625355) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
PubChem CID6625355
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2Sc2ncccc21)NCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c26-20(24-15-16-7-2-1-3-8-16)12-14-25-18-10-6-13-23-21(18)28-19-11-5-4-9-17(19)22(25)27/h1-11,13H,12,14-15H2,(H,24,26)
InChIKeyROTYGHCXRYYEJF-UHFFFAOYSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
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-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-benzyl-4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanamide
CID 6625425
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(2,3-dimethylcyclohexyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 20885427
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
CID 75488751
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide?
The IUPAC name of N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide (CID 6625355) is N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide?
The canonical SMILES for N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide is O=C(CCN1C(=O)c2ccccc2Sc2ncccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide?
The InChIKey is ROTYGHCXRYYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-20(24-15-16-7-2-1-3-8-16)12-14-25-18-10-6-13-23-21(18)28-19-11-5-4-9-17(19)22(25)27/h1-11,13H,12,14-15H2,(H,24,26).
What are the key properties of N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide?
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide has a molecular weight of 389.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide is sourced from PubChem (CID 6625355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).