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

C25H30F3N5O4S — CID 67771939

About (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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-cyclopropyl-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 67771939) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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-cyclopropyl-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: 67771939
• Molecular Formula: C25H30F3N5O4S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.20
• IUPAC Name: (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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(C2CC2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N5O2S.C2HF3O2/c29-20(26-23-28-27-22(31-23)17-10-11-17)14-13-18(12-9-16-6-2-1-3-7-16)25-21(30)19-8-4-5-15-24-19;3-2(4,5)1(6)7/h1-3,6-7,13-14,17-19,24H,4-5,8-12,15H2,(H,25,30)(H,26,28,29);(H,6,7)/b14-13+;/t18-,19-;/m0./s1
• InChIKey: DMUDCKCLMLOBBI-FPUWLCSVSA-N
• XLogP: 3.80
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	3.80
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-cyclopropyl-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-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67771939) is (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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 DMUDCKCLMLOBBI-FPUWLCSVSA-N. The full InChI is InChI=1S/C23H29N5O2S.C2HF3O2/c29-20(26-23-28-27-22(31-23)17-10-11-17)14-13-18(12-9-16-6-2-1-3-7-16)25-21(30)19-8-4-5-15-24-19;3-2(4,5)1(6)7/h1-3,6-7,13-14,17-19,24H,4-5,8-12,15H2,(H,25,30)(H,26,28,29);(H,6,7)/b14-13+;/t18-,19-;/m0./s1.

What are the key properties of (2S)-N-[(E,3S)-6-[(5-cyclopropyl-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-cyclopropyl-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 553.61 g/mol, XLogP of 3.80, 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-cyclopropyl-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 67771939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).