N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

C23H25N3O2S — CID 155875363

About N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 155875363) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
• PubChem CID: 155875363
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
• SMILES: COc1cccc(CN2CCc3nc(C(=O)NCc4ccccc4)sc3CC2)c1
• InChI: InChI=1S/C23H25N3O2S/c1-28-19-9-5-8-18(14-19)16-26-12-10-20-21(11-13-26)29-23(25-20)22(27)24-15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)
• InChIKey: WYJIKTJBGXHQBY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?

The IUPAC name of N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 155875363) is N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

What is the SMILES notation for N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?

The canonical SMILES for N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is COc1cccc(CN2CCc3nc(C(=O)NCc4ccccc4)sc3CC2)c1.

What is the InChIKey of N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?

The InChIKey is WYJIKTJBGXHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-28-19-9-5-8-18(14-19)16-26-12-10-20-21(11-13-26)29-23(25-20)22(27)24-15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,24,27).

What are the key properties of N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?

N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 155875363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).