(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride

C44H43ClN10O7S2 — CID 161029161

About (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride

(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride (PubChem CID 161029161) has the molecular formula C44H43ClN10O7S2 and a molecular weight of 923.48 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride
• PubChem CID: 161029161
• Molecular Formula: C44H43ClN10O7S2
• Molecular Weight: 923.48 g/mol
• Exact Mass: 922.24
• IUPAC Name: (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride
• SMILES: C.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21.COC(=O)c1nc(C#N)c(Cc2ccccc2)s1.Cl
• InChI: InChI=1S/C21H17N5O3S.C13H10N2O2S.C9H11N3O2.CH4.ClH/c1-26-18-16(8-5-9-23-18)29-12-15(21(26)28)24-19(27)20-25-14(11-22)17(30-20)10-13-6-3-2-4-7-13;1-17-13(16)12-15-10(8-14)11(18-12)7-9-5-3-2-4-6-9;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-9,15H,10,12H2,1H3,(H,24,27);2-6H,7H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t15-;;6-;;/m0.0../s1
• InChIKey: OLRSCNJYSYJYID-YIYVZZFDSA-N
• XLogP: 5.37
• TPSA: 239.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride?

The IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride (CID 161029161) is (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride.

What is the SMILES notation for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride?

The canonical SMILES for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride is C.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21.COC(=O)c1nc(C#N)c(Cc2ccccc2)s1.Cl.

What is the InChIKey of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride?

The InChIKey is OLRSCNJYSYJYID-YIYVZZFDSA-N. The full InChI is InChI=1S/C21H17N5O3S.C13H10N2O2S.C9H11N3O2.CH4.ClH/c1-26-18-16(8-5-9-23-18)29-12-15(21(26)28)24-19(27)20-25-14(11-22)17(30-20)10-13-6-3-2-4-7-13;1-17-13(16)12-15-10(8-14)11(18-12)7-9-5-3-2-4-6-9;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-9,15H,10,12H2,1H3,(H,24,27);2-6H,7H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t15-;;6-;;/m0.0../s1.

What are the key properties of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride?

(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride has a molecular weight of 923.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;methane;methyl 5-benzyl-4-cyano-1,3-thiazole-2-carboxylate;hydrochloride is sourced from PubChem (CID 161029161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).