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

C28H36F3N5O4S — CID 67772621

About (2S)-N-[(E,3S)-6-[(5-cyclohexyl-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-cyclohexyl-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 67772621) has the molecular formula C28H36F3N5O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-[(5-cyclohexyl-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-cyclohexyl-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: 67772621
• Molecular Formula: C28H36F3N5O4S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2S)-N-[(E,3S)-6-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(C2CCCCC2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35N5O2S.C2HF3O2/c32-23(29-26-31-30-25(34-26)20-11-5-2-6-12-20)17-16-21(15-14-19-9-3-1-4-10-19)28-24(33)22-13-7-8-18-27-22;3-2(4,5)1(6)7/h1,3-4,9-10,16-17,20-22,27H,2,5-8,11-15,18H2,(H,28,33)(H,29,31,32);(H,6,7)/b17-16+;/t21-,22-;/m0./s1
• InChIKey: VULBSZACYPACFH-AIFOEMHCSA-N
• XLogP: 4.97
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.97
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-cyclohexyl-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-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67772621) is (2S)-N-[(E,3S)-6-[(5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCCN1)Nc1nnc(C2CCCCC2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(E,3S)-6-[(5-cyclohexyl-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 VULBSZACYPACFH-AIFOEMHCSA-N. The full InChI is InChI=1S/C26H35N5O2S.C2HF3O2/c32-23(29-26-31-30-25(34-26)20-11-5-2-6-12-20)17-16-21(15-14-19-9-3-1-4-10-19)28-24(33)22-13-7-8-18-27-22;3-2(4,5)1(6)7/h1,3-4,9-10,16-17,20-22,27H,2,5-8,11-15,18H2,(H,28,33)(H,29,31,32);(H,6,7)/b17-16+;/t21-,22-;/m0./s1.

What are the key properties of (2S)-N-[(E,3S)-6-[(5-cyclohexyl-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-cyclohexyl-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 595.69 g/mol, XLogP of 4.97, 9 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-cyclohexyl-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 67772621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).