N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide

C43H47FN8O4S2 — CID 164531475

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide (PubChem CID 164531475) has the molecular formula C43H47FN8O4S2 and a molecular weight of 823.03 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide
• PubChem CID: 164531475
• Molecular Formula: C43H47FN8O4S2
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.31
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide
• SMILES: CCCC(c1ccc(-c2cnn(CC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c2)cc1)N(C)C(=O)/C(C#N)=C/c1ccc(F)cc1
• InChI: InChI=1S/C43H47FN8O4S2/c1-6-7-35(50(5)41(55)32(21-45)20-28-8-14-34(44)15-9-28)30-12-10-29(11-13-30)33-22-48-52(25-33)26-38(53)51-18-16-31(17-19-51)40(54)49-42-47-24-39(58-42)57-27-37-46-23-36(56-37)43(2,3)4/h8-15,20,22-25,31,35H,6-7,16-19,26-27H2,1-5H3,(H,47,49,54)/b32-20+
• InChIKey: IUXUDBOHHYMKSI-UZWMFBFFSA-N
• XLogP: 8.51
• TPSA: 150.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide (CID 164531475) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide is CCCC(c1ccc(-c2cnn(CC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c2)cc1)N(C)C(=O)/C(C#N)=C/c1ccc(F)cc1.

What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide?

The InChIKey is IUXUDBOHHYMKSI-UZWMFBFFSA-N. The full InChI is InChI=1S/C43H47FN8O4S2/c1-6-7-35(50(5)41(55)32(21-45)20-28-8-14-34(44)15-9-28)30-12-10-29(11-13-30)33-22-48-52(25-33)26-38(53)51-18-16-31(17-19-51)40(54)49-42-47-24-39(58-42)57-27-37-46-23-36(56-37)43(2,3)4/h8-15,20,22-25,31,35H,6-7,16-19,26-27H2,1-5H3,(H,47,49,54)/b32-20+.

What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 823.03 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[4-[1-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 164531475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).