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

C21H19N3O3S — CID 130299179

IUPAC5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)s2)COc2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-19(25)20-22-12-15(28-20)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyULDZVSQOTVSBOS-INIZCTEOSA-N
MW393.47 g/mol
LogP2.89
Rot. Bonds4

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

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 130299179) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID130299179
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)s2)COc2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-19(25)20-22-12-15(28-20)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyULDZVSQOTVSBOS-INIZCTEOSA-N
XLogP2.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide (CID 130299179) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-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-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(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-thiazole-2-carboxamide?
The InChIKey is ULDZVSQOTVSBOS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-24-17-9-5-6-10-18(17)27-13-16(21(24)26)23-19(25)20-22-12-15(28-20)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,25)/t16-/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-thiazole-2-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-thiazole-2-carboxamide is sourced from PubChem (CID 130299179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).