N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

C23H26ClN3O2S — CID 93479410

About N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93479410) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479410
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C23H26ClN3O2S/c1-3-18-15-19(23(30-18)25-22(28)20-5-4-14-29-20)21(16-6-8-17(24)9-7-16)27-12-10-26(2)11-13-27/h4-9,14-15,21H,3,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1
• InChIKey: GPIXNOXORQBGMR-NRFANRHFSA-N
• XLogP: 5.15
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (CID 93479410) is N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is CCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is GPIXNOXORQBGMR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-3-18-15-19(23(30-18)25-22(28)20-5-4-14-29-20)21(16-6-8-17(24)9-7-16)27-12-10-26(2)11-13-27/h4-9,14-15,21H,3,10-13H2,1-2H3,(H,25,28)/t21-/m0/s1.

What are the key properties of N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).