4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid

C23H29N5O3S2 — CID 137358542

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

4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 137358542) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 137358542
• Molecular Formula: C23H29N5O3S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.17
• IUPAC Name: 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC3CN(C(=O)O)CCC3c3ccccc3N)s2)o1
• InChI: InChI=1S/C23H29N5O3S2/c1-23(2,3)18-10-25-19(31-18)13-32-20-11-26-21(33-20)27-17-12-28(22(29)30)9-8-15(17)14-6-4-5-7-16(14)24/h4-7,10-11,15,17H,8-9,12-13,24H2,1-3H3,(H,26,27)(H,29,30)
• InChIKey: DYJDGRQGGSORFJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (CID 137358542) is 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is CC(C)(C)c1cnc(CSc2cnc(NC3CN(C(=O)O)CCC3c3ccccc3N)s2)o1.

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

The InChIKey is DYJDGRQGGSORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-23(2,3)18-10-25-19(31-18)13-32-20-11-26-21(33-20)27-17-12-28(22(29)30)9-8-15(17)14-6-4-5-7-16(14)24/h4-7,10-11,15,17H,8-9,12-13,24H2,1-3H3,(H,26,27)(H,29,30).

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

4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 487.65 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminophenyl)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 137358542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).