4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C20H29N5O5S3 — CID 15959421

About 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 15959421) has the molecular formula C20H29N5O5S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 15959421
• Molecular Formula: C20H29N5O5S3
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.13
• IUPAC Name: 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C)c(C)o2)C(C)C)c1O
• InChI: InChI=1S/C20H29N5O5S3/c1-7-25(8-2)33(28,29)20-17(26)14(10-31-20)21-18-19(24-32(27)23-18)22-16(11(3)4)15-9-12(5)13(6)30-15/h9-11,16,26H,7-8H2,1-6H3,(H,21,23)(H,22,24)/t16-,32?/m1/s1
• InChIKey: FSEREKNNTKINJS-FCBBPLNGSA-N
• XLogP: 3.48
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 15959421) is 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C)c(C)o2)C(C)C)c1O.

What is the InChIKey of 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is FSEREKNNTKINJS-FCBBPLNGSA-N. The full InChI is InChI=1S/C20H29N5O5S3/c1-7-25(8-2)33(28,29)20-17(26)14(10-31-20)21-18-19(24-32(27)23-18)22-16(11(3)4)15-9-12(5)13(6)30-15/h9-11,16,26H,7-8H2,1-6H3,(H,21,23)(H,22,24)/t16-,32?/m1/s1.

What are the key properties of 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 515.68 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 15959421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).