N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide

C26H30FN5O3S2 — CID 146646573

About N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 146646573) has the molecular formula C26H30FN5O3S2 and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide
• PubChem CID: 146646573
• Molecular Formula: C26H30FN5O3S2
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1F
• InChI: InChI=1S/C26H30FN5O3S2/c1-5-21(33)31-19-9-8-16(11-18(19)27)24(34)32-10-6-7-17(14-32)30-25-29-13-23(37-25)36-15-22-28-12-20(35-22)26(2,3)4/h5,8-9,11-13,17H,1,6-7,10,14-15H2,2-4H3,(H,29,30)(H,31,33)/t17-/m1/s1
• InChIKey: APFZUNBSYNZMFG-QGZVFWFLSA-N
• XLogP: 5.70
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide (CID 146646573) is N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1F.

What is the InChIKey of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide?

The InChIKey is APFZUNBSYNZMFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30FN5O3S2/c1-5-21(33)31-19-9-8-16(11-18(19)27)24(34)32-10-6-7-17(14-32)30-25-29-13-23(37-25)36-15-22-28-12-20(35-22)26(2,3)4/h5,8-9,11-13,17H,1,6-7,10,14-15H2,2-4H3,(H,29,30)(H,31,33)/t17-/m1/s1.

What are the key properties of N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide?

N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 543.69 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 146646573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).