ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate

C29H32F2N4O3S2 — CID 142982709

About ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate

ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate (PubChem CID 142982709) has the molecular formula C29H32F2N4O3S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
• PubChem CID: 142982709
• Molecular Formula: C29H32F2N4O3S2
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.19
• IUPAC Name: ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
• SMILES: CCOC(=O)C(C)NC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1
• InChI: InChI=1S/C29H32F2N4O3S2/c1-4-38-27(37)18(2)32-28(39)35-14-12-19(13-15-35)26-34-24(17-40-26)25(36)33-23-11-6-5-10-22(23)20-8-7-9-21(16-20)29(3,30)31/h5-11,16-19H,4,12-15H2,1-3H3,(H,32,39)(H,33,36)
• InChIKey: DDBAZWDPJKMFOE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The IUPAC name of ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate (CID 142982709) is ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The canonical SMILES for ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate is CCOC(=O)C(C)NC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(C)(F)F)c3)cs2)CC1.

What is the InChIKey of ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The InChIKey is DDBAZWDPJKMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O3S2/c1-4-38-27(37)18(2)32-28(39)35-14-12-19(13-15-35)26-34-24(17-40-26)25(36)33-23-11-6-5-10-22(23)20-8-7-9-21(16-20)29(3,30)31/h5-11,16-19H,4,12-15H2,1-3H3,(H,32,39)(H,33,36).

What are the key properties of ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate has a molecular weight of 586.73 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 142982709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).