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

C21H31N5O4S4 — CID 59675739

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

4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (PubChem CID 59675739) has the molecular formula C21H31N5O4S4 and a molecular weight of 545.78 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
• PubChem CID: 59675739
• Molecular Formula: C21H31N5O4S4
• Molecular Weight: 545.78 g/mol
• Exact Mass: 545.13
• IUPAC Name: 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2cc(C)c(C)s2)C(C)C)c1O
• InChI: InChI=1S/C21H31N5O4S4/c1-8-26(9-2)34(29,30)21-18(27)17(14(7)32-21)23-20-19(24-33(28)25-20)22-16(11(3)4)15-10-12(5)13(6)31-15/h10-11,16,27H,8-9H2,1-7H3,(H,22,24)(H,23,25)/t16-,33?/m1/s1
• InChIKey: BTVYUJVLTOTFGC-RHQOBYNCSA-N
• XLogP: 4.26
• TPSA: 123.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.78
LogP ≤ 5	4.26
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-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (CID 59675739) is 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.

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

The canonical SMILES for 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2cc(C)c(C)s2)C(C)C)c1O.

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

The InChIKey is BTVYUJVLTOTFGC-RHQOBYNCSA-N. The full InChI is InChI=1S/C21H31N5O4S4/c1-8-26(9-2)34(29,30)21-18(27)17(14(7)32-21)23-20-19(24-33(28)25-20)22-16(11(3)4)15-10-12(5)13(6)31-15/h10-11,16,27H,8-9H2,1-7H3,(H,22,24)(H,23,25)/t16-,33?/m1/s1.

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

4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide has a molecular weight of 545.78 g/mol, XLogP of 4.26, 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-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).