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

C23H29N5O2S2 — CID 126673414

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

(4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 126673414) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 126673414
• Molecular Formula: C23H29N5O2S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.18
• IUPAC Name: (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• SMILES: CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCCN(C(=O)c4ccc(N)cc4)C3)s2)o1
• InChI: InChI=1S/C23H29N5O2S2/c1-23(2,3)18-11-25-19(30-18)14-31-20-12-26-22(32-20)27-17-5-4-10-28(13-17)21(29)15-6-8-16(24)9-7-15/h6-9,11-12,17H,4-5,10,13-14,24H2,1-3H3,(H,26,27)/t17-/m0/s1
• InChIKey: TUPQQWHKDGLHIM-KRWDZBQOSA-N
• XLogP: 5.02
• TPSA: 97.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.02
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)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 126673414) is (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

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

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

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

The InChIKey is TUPQQWHKDGLHIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-23(2,3)18-11-25-19(30-18)14-31-20-12-26-22(32-20)27-17-5-4-10-28(13-17)21(29)15-6-8-16(24)9-7-15/h6-9,11-12,17H,4-5,10,13-14,24H2,1-3H3,(H,26,27)/t17-/m0/s1.

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

(4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 471.65 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126673414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).