2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile

C19H21N5O3S — CID 136644539

About 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile

2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile (PubChem CID 136644539) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile
• PubChem CID: 136644539
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile
• SMILES: CC[C@@H](NC1=NS(=O)N=C1Nc1cccc(C#N)c1O)c1cc(C(C)C)co1
• InChI: InChI=1S/C19H21N5O3S/c1-4-14(16-8-13(10-27-16)11(2)3)21-18-19(24-28(26)23-18)22-15-7-5-6-12(9-20)17(15)25/h5-8,10-11,14,25H,4H2,1-3H3,(H,21,23)(H,22,24)/t14-,28?/m1/s1
• InChIKey: AQTAUFUXGNKUFF-JZNOQINNSA-N
• XLogP: 3.52
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile?

The IUPAC name of 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile (CID 136644539) is 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile.

What is the SMILES notation for 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile?

The canonical SMILES for 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile is CC[C@@H](NC1=NS(=O)N=C1Nc1cccc(C#N)c1O)c1cc(C(C)C)co1.

What is the InChIKey of 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile?

The InChIKey is AQTAUFUXGNKUFF-JZNOQINNSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-14(16-8-13(10-27-16)11(2)3)21-18-19(24-28(26)23-18)22-15-7-5-6-12(9-20)17(15)25/h5-8,10-11,14,25H,4H2,1-3H3,(H,21,23)(H,22,24)/t14-,28?/m1/s1.

What are the key properties of 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile?

2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile has a molecular weight of 399.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 136644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).