4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide

C23H25ClN6O3S — CID 86642813

About 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide

4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide (PubChem CID 86642813) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
• PubChem CID: 86642813
• Molecular Formula: C23H25ClN6O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.14
• IUPAC Name: 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
• SMILES: CN1CCN(CCc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1
• InChI: InChI=1S/C23H25ClN6O3S/c1-28-9-11-29(12-10-28)8-7-15-5-6-19(30(32)33)18(13-15)26-23-27-20(21(34-23)22(25)31)16-3-2-4-17(24)14-16/h2-6,13-14H,7-12H2,1H3,(H2,25,31)(H,26,27)
• InChIKey: RQTCXQFMOPBYLZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide (CID 86642813) is 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide is CN1CCN(CCc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(Cl)c4)c(C(N)=O)s3)c2)CC1.

What is the InChIKey of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?

The InChIKey is RQTCXQFMOPBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-28-9-11-29(12-10-28)8-7-15-5-6-19(30(32)33)18(13-15)26-23-27-20(21(34-23)22(25)31)16-3-2-4-17(24)14-16/h2-6,13-14H,7-12H2,1H3,(H2,25,31)(H,26,27).

What are the key properties of 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide?

4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86642813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).