5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C20H18N4O3S — CID 138548748

About 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 138548748) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 138548748
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)COc2ccccc21
• InChI: InChI=1S/C20H18N4O3S/c1-24-15-9-5-6-10-16(15)27-12-14(20(24)26)21-18(25)19-23-22-17(28-19)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,25)/t14-/m0/s1
• InChIKey: JSBPQIPBWLZUSA-AWEZNQCLSA-N
• XLogP: 2.28
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 138548748) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)COc2ccccc21.

What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is JSBPQIPBWLZUSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-24-15-9-5-6-10-16(15)27-12-14(20(24)26)21-18(25)19-23-22-17(28-19)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,25)/t14-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 138548748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).