(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride

C43H47ClN8O7S2 — CID 158986518

About (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride

(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride (PubChem CID 158986518) has the molecular formula C43H47ClN8O7S2 and a molecular weight of 887.49 g/mol. Its IUPAC name is (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride
• PubChem CID: 158986518
• Molecular Formula: C43H47ClN8O7S2
• Molecular Weight: 887.49 g/mol
• Exact Mass: 886.27
• IUPAC Name: (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride
• SMILES: C.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1ncc(Cc2ccccc2)s1.Cl.O=C(O)c1ncc(Cc2ccccc2)s1
• InChI: InChI=1S/C21H20N4O3S.C11H9NO2S.C10H13N3O2.CH4.ClH/c1-13-17(21(27)25(2)18-16(28-13)9-6-10-22-18)24-19(26)20-23-12-15(29-20)11-14-7-4-3-5-8-14;13-11(14)10-12-7-9(15-10)6-8-4-2-1-3-5-8;1-6-8(11)10(14)13(2)9-7(15-6)4-3-5-12-9;;/h3-10,12-13,17H,11H2,1-2H3,(H,24,26);1-5,7H,6H2,(H,13,14);3-6,8H,11H2,1-2H3;1H4;1H/t13-,17+;;6-,8+;;/m1.1../s1
• InChIKey: KIRHDEZZBCOKLO-KCAXOVQTSA-N
• XLogP: 6.31
• TPSA: 203.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.49
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride (CID 158986518) is (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride.

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

The canonical SMILES for (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride is C.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1ncc(Cc2ccccc2)s1.Cl.O=C(O)c1ncc(Cc2ccccc2)s1.

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

The InChIKey is KIRHDEZZBCOKLO-KCAXOVQTSA-N. The full InChI is InChI=1S/C21H20N4O3S.C11H9NO2S.C10H13N3O2.CH4.ClH/c1-13-17(21(27)25(2)18-16(28-13)9-6-10-22-18)24-19(26)20-23-12-15(29-20)11-14-7-4-3-5-8-14;13-11(14)10-12-7-9(15-10)6-8-4-2-1-3-5-8;1-6-8(11)10(14)13(2)9-7(15-6)4-3-5-12-9;;/h3-10,12-13,17H,11H2,1-2H3,(H,24,26);1-5,7H,6H2,(H,13,14);3-6,8H,11H2,1-2H3;1H4;1H/t13-,17+;;6-,8+;;/m1.1../s1.

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

(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride has a molecular weight of 887.49 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide;5-benzyl-1,3-thiazole-2-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 158986518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).