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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide

C40H47N9O4S2 — CID 164531447

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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide (PubChem CID 164531447) has the molecular formula C40H47N9O4S2 and a molecular weight of 782.01 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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 164531447
• Molecular Formula: C40H47N9O4S2
• Molecular Weight: 782.01 g/mol
• Exact Mass: 781.32
• 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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide
• SMILES: CCCC(c1ccc(-c2cnn(CCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c2)cc1)N(C)C(=O)/C(C#N)=C/c1ncco1
• InChI: InChI=1S/C40H47N9O4S2/c1-6-7-32(47(5)38(51)30(21-41)20-34-42-14-19-52-34)28-10-8-27(9-11-28)31-22-45-49(25-31)18-17-48-15-12-29(13-16-48)37(50)46-39-44-24-36(55-39)54-26-35-43-23-33(53-35)40(2,3)4/h8-11,14,19-20,22-25,29,32H,6-7,12-13,15-18,26H2,1-5H3,(H,44,46,50)/b30-20+
• InChIKey: DFRKVGPFKKDMMZ-TWKHWXDSSA-N
• XLogP: 7.83
• TPSA: 159.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.01
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide (CID 164531447) 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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide is CCCC(c1ccc(-c2cnn(CCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c2)cc1)N(C)C(=O)/C(C#N)=C/c1ncco1.

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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide?

The InChIKey is DFRKVGPFKKDMMZ-TWKHWXDSSA-N. The full InChI is InChI=1S/C40H47N9O4S2/c1-6-7-32(47(5)38(51)30(21-41)20-34-42-14-19-52-34)28-10-8-27(9-11-28)31-22-45-49(25-31)18-17-48-15-12-29(13-16-48)37(50)46-39-44-24-36(55-39)54-26-35-43-23-33(53-35)40(2,3)4/h8-11,14,19-20,22-25,29,32H,6-7,12-13,15-18,26H2,1-5H3,(H,44,46,50)/b30-20+.

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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 782.01 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 13 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-(1,3-oxazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 164531447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).