2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide

C23H22Cl2N4O3S2 — CID 66641359

About 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide

2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide (PubChem CID 66641359) has the molecular formula C23H22Cl2N4O3S2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide
• PubChem CID: 66641359
• Molecular Formula: C23H22Cl2N4O3S2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.05
• IUPAC Name: 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide
• SMILES: CC=NN(C(=O)c1ccc(C(=O)NN2CCCCC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
• InChI: InChI=1S/C23H22Cl2N4O3S2/c1-2-26-29(17-13-33-21(20(17)30)14-6-7-15(24)16(25)12-14)23(32)19-9-8-18(34-19)22(31)27-28-10-4-3-5-11-28/h2,6-9,12-13,30H,3-5,10-11H2,1H3,(H,27,31)
• InChIKey: VFZRABKIHSDOKV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide (CID 66641359) is 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide is CC=NN(C(=O)c1ccc(C(=O)NN2CCCCC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.

What is the InChIKey of 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide?

The InChIKey is VFZRABKIHSDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S2/c1-2-26-29(17-13-33-21(20(17)30)14-6-7-15(24)16(25)12-14)23(32)19-9-8-18(34-19)22(31)27-28-10-4-3-5-11-28/h2,6-9,12-13,30H,3-5,10-11H2,1H3,(H,27,31).

What are the key properties of 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide?

2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide has a molecular weight of 537.49 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-2-N-(ethylideneamino)-5-N-piperidin-1-ylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 66641359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).