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

C18H25N5O4S3 — CID 24854722

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

4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 24854722) has the molecular formula C18H25N5O4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 24854722
• Molecular Formula: C18H25N5O4S3
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.11
• IUPAC Name: 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2cc(C)c(C)o2)C(C)C)c1O
• InChI: InChI=1S/C18H25N5O4S3/c1-6-19-30(25,26)18-15(24)12(8-28-18)20-16-17(23-29-22-16)21-14(9(2)3)13-7-10(4)11(5)27-13/h7-9,14,19,24H,6H2,1-5H3,(H,20,22)(H,21,23)/t14-/m1/s1
• InChIKey: VIZFCJWMRCCTJI-CQSZACIVSA-N
• XLogP: 4.37
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide (CID 24854722) is 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide.

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

The canonical SMILES for 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(Nc2nsnc2N[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]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is VIZFCJWMRCCTJI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O4S3/c1-6-19-30(25,26)18-15(24)12(8-28-18)20-16-17(23-29-22-16)21-14(9(2)3)13-7-10(4)11(5)27-13/h7-9,14,19,24H,6H2,1-5H3,(H,20,22)(H,21,23)/t14-/m1/s1.

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

4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 471.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 24854722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).