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

C37H43N7O5S3 — CID 164531685

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

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide (PubChem CID 164531685) has the molecular formula C37H43N7O5S3 and a molecular weight of 762.00 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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide
• PubChem CID: 164531685
• Molecular Formula: C37H43N7O5S3
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.25
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide
• SMILES: CCCC(c1ccc(OCC(=O)N2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
• InChI: InChI=1S/C37H43N7O5S3/c1-6-7-28(43(5)35(47)26(19-38)18-31-39-14-17-50-31)24-8-10-27(11-9-24)48-22-32(45)44-15-12-25(13-16-44)34(46)42-36-41-21-33(52-36)51-23-30-40-20-29(49-30)37(2,3)4/h8-11,14,17-18,20-21,25,28H,6-7,12-13,15-16,22-23H2,1-5H3,(H,41,42,46)/b26-18+
• InChIKey: JURIKYMAOAUQIC-NLRVBDNBSA-N
• XLogP: 7.34
• TPSA: 154.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide (CID 164531685) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide is CCCC(c1ccc(OCC(=O)N2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1.

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

The InChIKey is JURIKYMAOAUQIC-NLRVBDNBSA-N. The full InChI is InChI=1S/C37H43N7O5S3/c1-6-7-28(43(5)35(47)26(19-38)18-31-39-14-17-50-31)24-8-10-27(11-9-24)48-22-32(45)44-15-12-25(13-16-44)34(46)42-36-41-21-33(52-36)51-23-30-40-20-29(49-30)37(2,3)4/h8-11,14,17-18,20-21,25,28H,6-7,12-13,15-16,22-23H2,1-5H3,(H,41,42,46)/b26-18+.

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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide has a molecular weight of 762.00 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenoxy]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 164531685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).