3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H21N5O4S — CID 142883144

About 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142883144) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 142883144
• Molecular Formula: C19H21N5O4S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.13
• IUPAC Name: 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: C=C(C)[C@@H](NC1=NS(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccco1
• InChI: InChI=1S/C19H21N5O4S/c1-11(2)15(14-9-6-10-28-14)21-18-17(22-29(27)23-18)20-13-8-5-7-12(16(13)25)19(26)24(3)4/h5-10,15,25H,1H2,2-4H3,(H,20,22)(H,21,23)/t15-,29?/m1/s1
• InChIKey: BIKMOIKFLVKQFE-YHVXIASJSA-N
• XLogP: 2.40
• TPSA: 119.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142883144) is 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C=C(C)[C@@H](NC1=NS(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccco1.

What is the InChIKey of 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is BIKMOIKFLVKQFE-YHVXIASJSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-11(2)15(14-9-6-10-28-14)21-18-17(22-29(27)23-18)20-13-8-5-7-12(16(13)25)19(26)24(3)4/h5-10,15,25H,1H2,2-4H3,(H,20,22)(H,21,23)/t15-,29?/m1/s1.

What are the key properties of 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 415.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142883144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).