2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

C24H18Cl3N5O4S2 — CID 22196786

About 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 22196786) has the molecular formula C24H18Cl3N5O4S2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 22196786
• Molecular Formula: C24H18Cl3N5O4S2
• Molecular Weight: 610.93 g/mol
• Exact Mass: 608.99
• IUPAC Name: 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C24H18Cl3N5O4S2/c25-13-1-3-15(17(26)9-13)18-12-37-24(28-18)29-20(33)11-30-5-7-31(8-6-30)23(34)22-21(27)16-4-2-14(32(35)36)10-19(16)38-22/h1-4,9-10,12H,5-8,11H2,(H,28,29,33)
• InChIKey: UGAALDCDIXLVII-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 22196786) is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

What is the InChIKey of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is UGAALDCDIXLVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O4S2/c25-13-1-3-15(17(26)9-13)18-12-37-24(28-18)29-20(33)11-30-5-7-31(8-6-30)23(34)22-21(27)16-4-2-14(32(35)36)10-19(16)38-22/h1-4,9-10,12H,5-8,11H2,(H,28,29,33).

What are the key properties of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 610.93 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 22196786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).