N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

C21H25N3O2S2 — CID 93479448

About N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 93479448) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479448
• Molecular Formula: C21H25N3O2S2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.14
• IUPAC Name: N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@H](c2ccsc2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C21H25N3O2S2/c1-3-16-13-17(21(28-16)22-20(25)18-5-4-11-26-18)19(15-6-12-27-14-15)24-9-7-23(2)8-10-24/h4-6,11-14,19H,3,7-10H2,1-2H3,(H,22,25)/t19-/m0/s1
• InChIKey: DEAUITIDXKOLIH-IBGZPJMESA-N
• XLogP: 4.55
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (CID 93479448) is N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is CCc1cc([C@H](c2ccsc2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?

The InChIKey is DEAUITIDXKOLIH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-3-16-13-17(21(28-16)22-20(25)18-5-4-11-26-18)19(15-6-12-27-14-15)24-9-7-23(2)8-10-24/h4-6,11-14,19H,3,7-10H2,1-2H3,(H,22,25)/t19-/m0/s1.

What are the key properties of N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?

N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).