4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide

C22H21N3O3S — CID 20909159

IUPAC4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2Oc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H21N3O3S/c26-20(23-13-11-16-6-5-15-29-16)10-4-14-25-18-8-1-2-9-19(18)28-21-17(22(25)27)7-3-12-24-21/h1-3,5-9,12,15H,4,10-11,13-14H2,(H,23,26)
InChIKeyLMAMTKRQRFTQLX-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.03
Rot. Bonds7

About 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide

4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 20909159) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID20909159
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccnc2Oc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H21N3O3S/c26-20(23-13-11-16-6-5-15-29-16)10-4-14-25-18-8-1-2-9-19(18)28-21-17(22(25)27)7-3-12-24-21/h1-3,5-9,12,15H,4,10-11,13-14H2,(H,23,26)
InChIKeyLMAMTKRQRFTQLX-UHFFFAOYSA-N
XLogP4.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 20909159) is 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide is O=C(CCCN1C(=O)c2cccnc2Oc2ccccc21)NCCc1cccs1.
What is the InChIKey of 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is LMAMTKRQRFTQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20(23-13-11-16-6-5-15-29-16)10-4-14-25-18-8-1-2-9-19(18)28-21-17(22(25)27)7-3-12-24-21/h1-3,5-9,12,15H,4,10-11,13-14H2,(H,23,26).
What are the key properties of 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide?
4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 407.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 20909159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).