4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol

C23H32N6O3S3 — CID 59675873

About 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol (PubChem CID 59675873) has the molecular formula C23H32N6O3S3 and a molecular weight of 536.75 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol
• PubChem CID: 59675873
• Molecular Formula: C23H32N6O3S3
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol
• SMILES: CCN1CCN(S(=O)(=O)c2scc(Nc3nsnc3N[C@@H](c3ccccc3)C(C)(C)C)c2O)CC1
• InChI: InChI=1S/C23H32N6O3S3/c1-5-28-11-13-29(14-12-28)35(31,32)22-18(30)17(15-33-22)24-20-21(27-34-26-20)25-19(23(2,3)4)16-9-7-6-8-10-16/h6-10,15,19,30H,5,11-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1
• InChIKey: DJHWEACXHJQYAY-IBGZPJMESA-N
• XLogP: 4.57
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	4.57
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-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol?

The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol (CID 59675873) is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol.

What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol?

The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol is CCN1CCN(S(=O)(=O)c2scc(Nc3nsnc3N[C@@H](c3ccccc3)C(C)(C)C)c2O)CC1.

What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol?

The InChIKey is DJHWEACXHJQYAY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N6O3S3/c1-5-28-11-13-29(14-12-28)35(31,32)22-18(30)17(15-33-22)24-20-21(27-34-26-20)25-19(23(2,3)4)16-9-7-6-8-10-16/h6-10,15,19,30H,5,11-14H2,1-4H3,(H,24,26)(H,25,27)/t19-/m0/s1.

What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol?

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol has a molecular weight of 536.75 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-ethylpiperazin-1-yl)sulfonylthiophen-3-ol is sourced from PubChem (CID 59675873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).