tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C33H39N3O5S2 — CID 177472335

About tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 177472335) has the molecular formula C33H39N3O5S2 and a molecular weight of 621.83 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 177472335
• Molecular Formula: C33H39N3O5S2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.23
• IUPAC Name: tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CCC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C(c2ccccc2)=C[C@H]1c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C33H39N3O5S2/c1-5-30(37)27-21-36(43(39,40)25-14-10-7-11-15-25)29(23-12-8-6-9-13-23)20-26(27)28-22-42-31(34-28)24-16-18-35(19-17-24)32(38)41-33(2,3)4/h6-15,20,22,24,26-27H,5,16-19,21H2,1-4H3/t26-,27-/m1/s1
• InChIKey: MPJFBLPQQIFXAL-KAYWLYCHSA-N
• XLogP: 6.68
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 177472335) is tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C(c2ccccc2)=C[C@H]1c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is MPJFBLPQQIFXAL-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H39N3O5S2/c1-5-30(37)27-21-36(43(39,40)25-14-10-7-11-15-25)29(23-12-8-6-9-13-23)20-26(27)28-22-42-31(34-28)24-16-18-35(19-17-24)32(38)41-33(2,3)4/h6-15,20,22,24,26-27H,5,16-19,21H2,1-4H3/t26-,27-/m1/s1.

What are the key properties of tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 621.83 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(3S,4R)-1-(benzenesulfonyl)-6-phenyl-3-propanoyl-3,4-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177472335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).