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

C20H23N3O2S — CID 20948710

IUPACN-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-2-3-12-21-18(24)11-7-14-23-16-9-4-5-10-17(16)26-19-15(20(23)25)8-6-13-22-19/h4-6,8-10,13H,2-3,7,11-12,14H2,1H3,(H,21,24)
InChIKeyPJHISEKKCFSRKS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.89
Rot. Bonds7

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

N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (PubChem CID 20948710) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.

Molecular Properties

Compound NameN-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
PubChem CID20948710
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C20H23N3O2S/c1-2-3-12-21-18(24)11-7-14-23-16-9-4-5-10-17(16)26-19-15(20(23)25)8-6-13-22-19/h4-6,8-10,13H,2-3,7,11-12,14H2,1H3,(H,21,24)
InChIKeyPJHISEKKCFSRKS-UHFFFAOYSA-N
XLogP3.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide with MolForge

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Related Compounds

SX-517
CID 46897162
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenylthio)pyridin-3-yl)methanone
CID 24771013
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(phenylthio)pyridin-3-yl)methanone
CID 24771071
Phenothiazin-10-yl(pyridin-3-yl)methanone
CID 718425
N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201383
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-cycloheptyl-2-methylsulfanylpyridine-3-carboxamide
CID 2505911
2-(methylsulfanyl)-N-[3-(pyrrolidine-1-sulfonyl)phenyl]pyridine-3-carboxamide
CID 3672825
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
N-cyclooctyl-2-methylsulfanylpyridine-3-carboxamide
CID 8119543

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The IUPAC name of N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (CID 20948710) is N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.
What is the SMILES notation for N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The canonical SMILES for N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is CCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21.
What is the InChIKey of N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The InChIKey is PJHISEKKCFSRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-3-12-21-18(24)11-7-14-23-16-9-4-5-10-17(16)26-19-15(20(23)25)8-6-13-22-19/h4-6,8-10,13H,2-3,7,11-12,14H2,1H3,(H,21,24).
What are the key properties of N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide has a molecular weight of 369.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is sourced from PubChem (CID 20948710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).