4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol

C20H27N5O5S3 — CID 59675451

About 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol

4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol (PubChem CID 59675451) has the molecular formula C20H27N5O5S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol
• PubChem CID: 59675451
• Molecular Formula: C20H27N5O5S3
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.12
• IUPAC Name: 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol
• SMILES: CC(C)(C)[C@@H](Nc1nsnc1Nc1csc(S(=O)(=O)N2CCCC2CO)c1O)c1ccco1
• InChI: InChI=1S/C20H27N5O5S3/c1-20(2,3)16(14-7-5-9-30-14)22-18-17(23-32-24-18)21-13-11-31-19(15(13)27)33(28,29)25-8-4-6-12(25)10-26/h5,7,9,11-12,16,26-27H,4,6,8,10H2,1-3H3,(H,21,23)(H,22,24)/t12?,16-/m0/s1
• InChIKey: MPAMHRXGQJENJY-INSVYWFGSA-N
• XLogP: 3.99
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol?

The IUPAC name of 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol (CID 59675451) is 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol.

What is the SMILES notation for 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol?

The canonical SMILES for 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol is CC(C)(C)[C@@H](Nc1nsnc1Nc1csc(S(=O)(=O)N2CCCC2CO)c1O)c1ccco1.

What is the InChIKey of 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol?

The InChIKey is MPAMHRXGQJENJY-INSVYWFGSA-N. The full InChI is InChI=1S/C20H27N5O5S3/c1-20(2,3)16(14-7-5-9-30-14)22-18-17(23-32-24-18)21-13-11-31-19(15(13)27)33(28,29)25-8-4-6-12(25)10-26/h5,7,9,11-12,16,26-27H,4,6,8,10H2,1-3H3,(H,21,23)(H,22,24)/t12?,16-/m0/s1.

What are the key properties of 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol?

4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol has a molecular weight of 513.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol is sourced from PubChem (CID 59675451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).