3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride

C24H37ClN4O4S — CID 69356736

About 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride (PubChem CID 69356736) has the molecular formula C24H37ClN4O4S and a molecular weight of 513.10 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
• PubChem CID: 69356736
• Molecular Formula: C24H37ClN4O4S
• Molecular Weight: 513.10 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C24H36N4O4S.ClH/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18;/h4-6,9-10,14-16,22-23,25-26,29,31-32H,3,7-8,11-13,17H2,1-2H3,(H,27,30);1H/t22-,23+;/m0./s1
• InChIKey: JISIVQJSTGQJBY-PEADMDKFSA-N
• XLogP: 3.73
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.10
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride (CID 69356736) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(O)O)c1.Cl.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The InChIKey is JISIVQJSTGQJBY-PEADMDKFSA-N. The full InChI is InChI=1S/C24H36N4O4S.ClH/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18;/h4-6,9-10,14-16,22-23,25-26,29,31-32H,3,7-8,11-13,17H2,1-2H3,(H,27,30);1H/t22-,23+;/m0./s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride has a molecular weight of 513.10 g/mol, XLogP of 3.73, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69356736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).