4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol

C18H23N5O2S4 — CID 143076836

About 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol

4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol (PubChem CID 143076836) has the molecular formula C18H23N5O2S4 and a molecular weight of 469.68 g/mol. Its IUPAC name is 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol
• PubChem CID: 143076836
• Molecular Formula: C18H23N5O2S4
• Molecular Weight: 469.68 g/mol
• Exact Mass: 469.07
• IUPAC Name: 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol
• SMILES: CC(C)c1csc(CNc2nsnc2Nc2csc(S(=O)N3CCCC3)c2O)c1
• InChI: InChI=1S/C18H23N5O2S4/c1-11(2)12-7-13(26-9-12)8-19-16-17(22-28-21-16)20-14-10-27-18(15(14)24)29(25)23-5-3-4-6-23/h7,9-11,24H,3-6,8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ALEQXQVYDIEMFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol?

The IUPAC name of 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol (CID 143076836) is 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol.

What is the SMILES notation for 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol?

The canonical SMILES for 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol is CC(C)c1csc(CNc2nsnc2Nc2csc(S(=O)N3CCCC3)c2O)c1.

What is the InChIKey of 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol?

The InChIKey is ALEQXQVYDIEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S4/c1-11(2)12-7-13(26-9-12)8-19-16-17(22-28-21-16)20-14-10-27-18(15(14)24)29(25)23-5-3-4-6-23/h7,9-11,24H,3-6,8H2,1-2H3,(H,19,21)(H,20,22).

What are the key properties of 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol?

4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol has a molecular weight of 469.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-propan-2-ylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfinylthiophen-3-ol is sourced from PubChem (CID 143076836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).