ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate

C26H32F3N5O3S2 — CID 59210325

About ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate

ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate (PubChem CID 59210325) has the molecular formula C26H32F3N5O3S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
• PubChem CID: 59210325
• Molecular Formula: C26H32F3N5O3S2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.19
• IUPAC Name: ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
• SMILES: CCOC(=O)C(C)NC(=S)N1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1
• InChI: InChI=1S/C26H32F3N5O3S2/c1-3-37-24(36)16(2)30-25(38)34-12-8-17(9-13-34)23-32-20(15-39-23)22(35)31-19-14-18(26(27,28)29)6-7-21(19)33-10-4-5-11-33/h6-7,14-17H,3-5,8-13H2,1-2H3,(H,30,38)(H,31,35)
• InChIKey: QSUGBJJFEPUMBQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The IUPAC name of ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate (CID 59210325) is ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The canonical SMILES for ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate is CCOC(=O)C(C)NC(=S)N1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1.

What is the InChIKey of ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

The InChIKey is QSUGBJJFEPUMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S2/c1-3-37-24(36)16(2)30-25(38)34-12-8-17(9-13-34)23-32-20(15-39-23)22(35)31-19-14-18(26(27,28)29)6-7-21(19)33-10-4-5-11-33/h6-7,14-17H,3-5,8-13H2,1-2H3,(H,30,38)(H,31,35).

What are the key properties of ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate?

ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate has a molecular weight of 583.70 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 59210325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).