ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C24H26ClN5O4S2 — CID 3865700

About ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3865700) has the molecular formula C24H26ClN5O4S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• PubChem CID: 3865700
• Molecular Formula: C24H26ClN5O4S2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.11
• IUPAC Name: ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)CCNC(=S)Nc4ccc(Cl)cc4)CC3)n2)on1
• InChI: InChI=1S/C24H26ClN5O4S2/c1-2-33-23(32)18-13-20(34-29-18)19-14-36-22(28-19)15-8-11-30(12-9-15)21(31)7-10-26-24(35)27-17-5-3-16(25)4-6-17/h3-6,13-15H,2,7-12H2,1H3,(H2,26,27,35)
• InChIKey: YWRYPQCAXYJMJC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3865700) is ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)CCNC(=S)Nc4ccc(Cl)cc4)CC3)n2)on1.

What is the InChIKey of ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The InChIKey is YWRYPQCAXYJMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S2/c1-2-33-23(32)18-13-20(34-29-18)19-14-36-22(28-19)15-8-11-30(12-9-15)21(31)7-10-26-24(35)27-17-5-3-16(25)4-6-17/h3-6,13-15H,2,7-12H2,1H3,(H2,26,27,35).

What are the key properties of ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 548.09 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3865700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).