5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide

C23H25N3O3S — CID 20940391

IUPAC5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCOc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NCCC(C)C)s1)C2
InChIInChI=1S/C23H25N3O3S/c1-15(2)11-13-24-22(27)19-9-10-20(30-19)26-14-16-6-4-8-18(28-3)21(16)29-23-17(26)7-5-12-25-23/h4-10,12,15H,11,13-14H2,1-3H3,(H,24,27)
InChIKeyDBUSJPZQCPVIES-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.37
Rot. Bonds6

About 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide

5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 20940391) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide
PubChem CID20940391
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCOc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NCCC(C)C)s1)C2
InChIInChI=1S/C23H25N3O3S/c1-15(2)11-13-24-22(27)19-9-10-20(30-19)26-14-16-6-4-8-18(28-3)21(16)29-23-17(26)7-5-12-25-23/h4-10,12,15H,11,13-14H2,1-3H3,(H,24,27)
InChIKeyDBUSJPZQCPVIES-UHFFFAOYSA-N
XLogP5.37
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide?
The IUPAC name of 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide (CID 20940391) is 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide is COc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NCCC(C)C)s1)C2.
What is the InChIKey of 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide?
The InChIKey is DBUSJPZQCPVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)11-13-24-22(27)19-9-10-20(30-19)26-14-16-6-4-8-18(28-3)21(16)29-23-17(26)7-5-12-25-23/h4-10,12,15H,11,13-14H2,1-3H3,(H,24,27).
What are the key properties of 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide?
5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 20940391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).