4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide

C28H31N5O4S2 — CID 46830544

About 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide

4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide (PubChem CID 46830544) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide
• PubChem CID: 46830544
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(OCCCC(=O)Nc4ccccn4)cc3)s2)o1
• InChI: InChI=1S/C28H31N5O4S2/c1-28(2,3)21-16-30-25(37-21)18-38-26-17-31-27(39-26)33-24(35)15-19-9-11-20(12-10-19)36-14-6-8-23(34)32-22-7-4-5-13-29-22/h4-5,7,9-13,16-17H,6,8,14-15,18H2,1-3H3,(H,29,32,34)(H,31,33,35)
• InChIKey: OXFCVGIDBFWLQX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide?

The IUPAC name of 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide (CID 46830544) is 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide.

What is the SMILES notation for 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide?

The canonical SMILES for 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(OCCCC(=O)Nc4ccccn4)cc3)s2)o1.

What is the InChIKey of 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide?

The InChIKey is OXFCVGIDBFWLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-28(2,3)21-16-30-25(37-21)18-38-26-17-31-27(39-26)33-24(35)15-19-9-11-20(12-10-19)36-14-6-8-23(34)32-22-7-4-5-13-29-22/h4-5,7,9-13,16-17H,6,8,14-15,18H2,1-3H3,(H,29,32,34)(H,31,33,35).

What are the key properties of 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide?

4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide has a molecular weight of 565.72 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 46830544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).