tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate

C22H32F3N5O4S — CID 123752444

About tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 123752444) has the molecular formula C22H32F3N5O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 123752444
• Molecular Formula: C22H32F3N5O4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.21
• IUPAC Name: tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)C[C@@H](C=CC(=O)Nc1nnc(C(F)(F)F)s1)NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32F3N5O4S/c1-13(2)12-14(9-10-16(31)27-19-29-28-18(35-19)22(23,24)25)26-17(32)15-8-6-7-11-30(15)20(33)34-21(3,4)5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,26,32)(H,27,29,31)/t14-,15+/m1/s1
• InChIKey: GHHQMDODXRQDOS-CABCVRRESA-N
• XLogP: 4.37
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate (CID 123752444) is tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate is CC(C)C[C@@H](C=CC(=O)Nc1nnc(C(F)(F)F)s1)NC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is GHHQMDODXRQDOS-CABCVRRESA-N. The full InChI is InChI=1S/C22H32F3N5O4S/c1-13(2)12-14(9-10-16(31)27-19-29-28-18(35-19)22(23,24)25)26-17(32)15-8-6-7-11-30(15)20(33)34-21(3,4)5/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,26,32)(H,27,29,31)/t14-,15+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(4S)-6-methyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hept-2-en-4-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 123752444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).