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

C18H25N5O4S4 — CID 59675271

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

4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (PubChem CID 59675271) has the molecular formula C18H25N5O4S4 and a molecular weight of 503.70 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]-3-hydroxy-N,N-dimethylthiophene-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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• PubChem CID: 59675271
• Molecular Formula: C18H25N5O4S4
• Molecular Weight: 503.70 g/mol
• Exact Mass: 503.08
• IUPAC Name: 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
• SMILES: Cc1cc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C)c2O)C(C)C)sc1C
• InChI: InChI=1S/C18H25N5O4S4/c1-9(2)14(13-7-10(3)11(4)29-13)20-17-16(21-30(25)22-17)19-12-8-28-18(15(12)24)31(26,27)23(5)6/h7-9,14,24H,1-6H3,(H,19,21)(H,20,22)/t14-,30?/m1/s1
• InChIKey: CYISLQAYNQAGDD-PWSAKUHLSA-N
• XLogP: 3.17
• TPSA: 123.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	3.17
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]-3-hydroxy-N,N-dimethylthiophene-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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide (CID 59675271) is 4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N,N-dimethylthiophene-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]-3-hydroxy-N,N-dimethylthiophene-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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is Cc1cc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C)c2O)C(C)C)sc1C.

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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

The InChIKey is CYISLQAYNQAGDD-PWSAKUHLSA-N. The full InChI is InChI=1S/C18H25N5O4S4/c1-9(2)14(13-7-10(3)11(4)29-13)20-17-16(21-30(25)22-17)19-12-8-28-18(15(12)24)31(26,27)23(5)6/h7-9,14,24H,1-6H3,(H,19,21)(H,20,22)/t14-,30?/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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide?

4-[[4-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide has a molecular weight of 503.70 g/mol, XLogP of 3.17, 6 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]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide is sourced from PubChem (CID 59675271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).