N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide

C25H28F3N5O3S — CID 46136331

About N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide

N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 46136331) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
• PubChem CID: 46136331
• Molecular Formula: C25H28F3N5O3S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
• SMILES: CCN1CCN(C(=O)CCN(Cc2ccco2)C(=O)c2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C25H28F3N5O3S/c1-2-31-10-12-32(13-11-31)22(34)8-9-33(16-20-7-4-14-36-20)23(35)21-17-37-24(30-21)29-19-6-3-5-18(15-19)25(26,27)28/h3-7,14-15,17H,2,8-13,16H2,1H3,(H,29,30)
• InChIKey: UZEYSXOIZAUMCA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide (CID 46136331) is N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide is CCN1CCN(C(=O)CCN(Cc2ccco2)C(=O)c2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

The InChIKey is UZEYSXOIZAUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-2-31-10-12-32(13-11-31)22(34)8-9-33(16-20-7-4-14-36-20)23(35)21-17-37-24(30-21)29-19-6-3-5-18(15-19)25(26,27)28/h3-7,14-15,17H,2,8-13,16H2,1H3,(H,29,30).

What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide?

N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).