4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide

C21H31N5O4S3 — CID 142883129

About 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide

4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 142883129) has the molecular formula C21H31N5O4S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 142883129
• Molecular Formula: C21H31N5O4S3
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.15
• IUPAC Name: 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: CCC(C)c1coc(CNc2nsnc2CNc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)c1
• InChI: InChI=1S/C21H31N5O4S3/c1-7-13(2)14-8-15(30-11-14)9-23-19-16(24-32-25-19)10-22-17-12-31-20(18(17)27)33(28,29)26(6)21(3,4)5/h8,11-13,22,27H,7,9-10H2,1-6H3,(H,23,25)
• InChIKey: DFTLRJIVSIJPLL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 142883129) is 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide is CCC(C)c1coc(CNc2nsnc2CNc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)c1.

What is the InChIKey of 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is DFTLRJIVSIJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S3/c1-7-13(2)14-8-15(30-11-14)9-23-19-16(24-32-25-19)10-22-17-12-31-20(18(17)27)33(28,29)26(6)21(3,4)5/h8,11-13,22,27H,7,9-10H2,1-6H3,(H,23,25).

What are the key properties of 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide?

4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 513.71 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 142883129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).