5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

C17H21BrN4O3S — CID 56580342

About 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 56580342) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 56580342
• Molecular Formula: C17H21BrN4O3S
• Molecular Weight: 441.35 g/mol
• Exact Mass: 440.05
• IUPAC Name: 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: CCc1nc(CN2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cs1
• InChI: InChI=1S/C17H21BrN4O3S/c1-2-15-20-12(11-26-15)10-21-5-7-22(8-6-21)16(23)9-19-17(24)13-3-4-14(18)25-13/h3-4,11H,2,5-10H2,1H3,(H,19,24)
• InChIKey: PRGFRDMNLVMNGN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.35
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (CID 56580342) is 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is CCc1nc(CN2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cs1.

What is the InChIKey of 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is PRGFRDMNLVMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-2-15-20-12(11-26-15)10-21-5-7-22(8-6-21)16(23)9-19-17(24)13-3-4-14(18)25-13/h3-4,11H,2,5-10H2,1H3,(H,19,24).

What are the key properties of 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 56580342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).