2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide

C19H23N5O4S — CID 135968081

About 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide (PubChem CID 135968081) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide
• PubChem CID: 135968081
• Molecular Formula: C19H23N5O4S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide
• SMILES: CC[C@@H](Nc1no[n+]([O-])c1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)s1
• InChI: InChI=1S/C19H23N5O4S/c1-5-13(15-10-9-11(2)29-15)20-17-18(24(27)28-22-17)21-14-8-6-7-12(16(14)25)19(26)23(3)4/h6-10,13,21,25H,5H2,1-4H3,(H,20,22)/t13-/m1/s1
• InChIKey: NTFBRLSKRYCBPB-CYBMUJFWSA-N
• XLogP: 3.39
• TPSA: 117.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide (CID 135968081) is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide is CC[C@@H](Nc1no[n+]([O-])c1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)s1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide?

The InChIKey is NTFBRLSKRYCBPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-5-13(15-10-9-11(2)29-15)20-17-18(24(27)28-22-17)21-14-8-6-7-12(16(14)25)19(26)23(3)4/h6-10,13,21,25H,5H2,1-4H3,(H,20,22)/t13-/m1/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide is sourced from PubChem (CID 135968081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).