2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide

C20H21N3O5S — CID 163380921

About 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide

2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide (PubChem CID 163380921) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 163380921
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide
• SMILES: Cc1ncsc1COc1ccc2oc(C)c(C(=O)NC3COCCNC3=O)c2c1
• InChI: InChI=1S/C20H21N3O5S/c1-11-17(29-10-22-11)9-27-13-3-4-16-14(7-13)18(12(2)28-16)20(25)23-15-8-26-6-5-21-19(15)24/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,21,24)(H,23,25)
• InChIKey: VEZDCSQMPGJHQA-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide (CID 163380921) is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide is Cc1ncsc1COc1ccc2oc(C)c(C(=O)NC3COCCNC3=O)c2c1.

What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide?

The InChIKey is VEZDCSQMPGJHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-11-17(29-10-22-11)9-27-13-3-4-16-14(7-13)18(12(2)28-16)20(25)23-15-8-26-6-5-21-19(15)24/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,21,24)(H,23,25).

What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide?

2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-N-(5-oxo-1,4-oxazepan-6-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).