ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate

C25H35N3O4S — CID 87839043

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate (PubChem CID 87839043) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate
• PubChem CID: 87839043
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate
• SMILES: CCOC(=O)C(CCN1CCCCC1c1ccccc1)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H35N3O4S/c1-5-31-22(29)19(20-17-33-23(26-20)27-24(30)32-25(2,3)4)14-16-28-15-10-9-13-21(28)18-11-7-6-8-12-18/h6-8,11-12,17,19,21H,5,9-10,13-16H2,1-4H3,(H,26,27,30)
• InChIKey: YBAPHGQPTMSNKU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate?

The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate (CID 87839043) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate.

What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate?

The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate is CCOC(=O)C(CCN1CCCCC1c1ccccc1)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate?

The InChIKey is YBAPHGQPTMSNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-31-22(29)19(20-17-33-23(26-20)27-24(30)32-25(2,3)4)14-16-28-15-10-9-13-21(28)18-11-7-6-8-12-18/h6-8,11-12,17,19,21H,5,9-10,13-16H2,1-4H3,(H,26,27,30).

What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate?

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate has a molecular weight of 473.64 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate is sourced from PubChem (CID 87839043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).