(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone

C22H27N5O2S2 — CID 166779287

About (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone

(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166779287) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 166779287
• Molecular Formula: C22H27N5O2S2
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.16
• IUPAC Name: (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC3CCN(C(=O)c4ccc(N)cc4)C3)s2)o1
• InChI: InChI=1S/C22H27N5O2S2/c1-22(2,3)17-10-24-18(29-17)13-30-19-11-25-21(31-19)26-16-8-9-27(12-16)20(28)14-4-6-15(23)7-5-14/h4-7,10-11,16H,8-9,12-13,23H2,1-3H3,(H,25,26)
• InChIKey: CWGYUUBBTCJGLO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 97.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166779287) is (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone is CC(C)(C)c1cnc(CSc2cnc(NC3CCN(C(=O)c4ccc(N)cc4)C3)s2)o1.

What is the InChIKey of (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is CWGYUUBBTCJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-22(2,3)17-10-24-18(29-17)13-30-19-11-25-21(31-19)26-16-8-9-27(12-16)20(28)14-4-6-15(23)7-5-14/h4-7,10-11,16H,8-9,12-13,23H2,1-3H3,(H,25,26).

What are the key properties of (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone?

(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 457.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166779287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).