5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide

C22H24ClN5O3S — CID 44898794

About 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide

5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide (PubChem CID 44898794) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide
• PubChem CID: 44898794
• Molecular Formula: C22H24ClN5O3S
• Molecular Weight: 473.99 g/mol
• Exact Mass: 473.13
• IUPAC Name: 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide
• SMILES: Cc1ccc2sc(N3CCN(CCNC(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)nc2c1C
• InChI: InChI=1S/C22H24ClN5O3S/c1-14-3-6-19-20(15(14)2)25-22(32-19)27-11-9-26(10-12-27)8-7-24-21(29)17-13-16(23)4-5-18(17)28(30)31/h3-6,13H,7-12H2,1-2H3,(H,24,29)
• InChIKey: KPMRRIOADZTXAD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 91.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.99
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide?

The IUPAC name of 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide (CID 44898794) is 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide.

What is the SMILES notation for 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide?

The canonical SMILES for 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide is Cc1ccc2sc(N3CCN(CCNC(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)nc2c1C.

What is the InChIKey of 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide?

The InChIKey is KPMRRIOADZTXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-14-3-6-19-20(15(14)2)25-22(32-19)27-11-9-26(10-12-27)8-7-24-21(29)17-13-16(23)4-5-18(17)28(30)31/h3-6,13H,7-12H2,1-2H3,(H,24,29).

What are the key properties of 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide?

5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide has a molecular weight of 473.99 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 44898794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).