ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate

C26H30N4O5S — CID 3449970

About ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate (PubChem CID 3449970) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate
• PubChem CID: 3449970
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(C(=O)c2csc(C3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)CC1
• InChI: InChI=1S/C26H30N4O5S/c1-2-34-23(31)16-28-11-13-30(14-12-28)25(32)20-17-36-24(27-20)18-7-9-29(10-8-18)26(33)22-15-19-5-3-4-6-21(19)35-22/h3-6,15,17-18H,2,7-14,16H2,1H3
• InChIKey: DUYVTUYAVOVAKZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate (CID 3449970) is ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)c2csc(C3CCN(C(=O)c4cc5ccccc5o4)CC3)n2)CC1.

What is the InChIKey of ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate?

The InChIKey is DUYVTUYAVOVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-2-34-23(31)16-28-11-13-30(14-12-28)25(32)20-17-36-24(27-20)18-7-9-29(10-8-18)26(33)22-15-19-5-3-4-6-21(19)35-22/h3-6,15,17-18H,2,7-14,16H2,1H3.

What are the key properties of ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate?

ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate has a molecular weight of 510.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 3449970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).