2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C21H21Cl3N4OS — CID 44897535

About 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 44897535) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 44897535
• Molecular Formula: C21H21Cl3N4OS
• Molecular Weight: 483.85 g/mol
• Exact Mass: 482.05
• IUPAC Name: 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: Cc1ccc(Cl)c2sc(N3CCN(CCNC(=O)c4cc(Cl)ccc4Cl)CC3)nc12
• InChI: InChI=1S/C21H21Cl3N4OS/c1-13-2-4-17(24)19-18(13)26-21(30-19)28-10-8-27(9-11-28)7-6-25-20(29)15-12-14(22)3-5-16(15)23/h2-5,12H,6-11H2,1H3,(H,25,29)
• InChIKey: HRSHSBMFIHRELI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 44897535) is 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is Cc1ccc(Cl)c2sc(N3CCN(CCNC(=O)c4cc(Cl)ccc4Cl)CC3)nc12.

What is the InChIKey of 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is HRSHSBMFIHRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4OS/c1-13-2-4-17(24)19-18(13)26-21(30-19)28-10-8-27(9-11-28)7-6-25-20(29)15-12-14(22)3-5-16(15)23/h2-5,12H,6-11H2,1H3,(H,25,29).

What are the key properties of 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 483.85 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 44897535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).