(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H34F3N5O4S — CID 67772924

About (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67772924) has the molecular formula C26H34F3N5O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67772924
• Molecular Formula: C26H34F3N5O4S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.23
• IUPAC Name: (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)c1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N5O2S.C2HF3O2/c1-24(2,3)22-28-29-23(32-22)27-20(30)15-14-18(13-12-17-9-5-4-6-10-17)26-21(31)19-11-7-8-16-25-19;3-2(4,5)1(6)7/h4-6,9-10,14-15,18-19,25H,7-8,11-13,16H2,1-3H3,(H,26,31)(H,27,29,30);(H,6,7)/b15-14+;/t18-,19-;/m0./s1
• InChIKey: PNMWOZFMJHYLSN-HUNIBTETSA-N
• XLogP: 4.22
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67772924) is (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1nnc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PNMWOZFMJHYLSN-HUNIBTETSA-N. The full InChI is InChI=1S/C24H33N5O2S.C2HF3O2/c1-24(2,3)22-28-29-23(32-22)27-20(30)15-14-18(13-12-17-9-5-4-6-10-17)26-21(31)19-11-7-8-16-25-19;3-2(4,5)1(6)7/h4-6,9-10,14-15,18-19,25H,7-8,11-13,16H2,1-3H3,(H,26,31)(H,27,29,30);(H,6,7)/b15-14+;/t18-,19-;/m0./s1.

What are the key properties of (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67772924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).