N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide

C26H25ClN4O2S — CID 44896399

About N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide (PubChem CID 44896399) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
• PubChem CID: 44896399
• Molecular Formula: C26H25ClN4O2S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.14
• IUPAC Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
• SMILES: O=C(NCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C26H25ClN4O2S/c27-20-9-10-23-24(18-20)34-26(29-23)31-15-13-30(14-16-31)12-11-28-25(32)19-5-4-8-22(17-19)33-21-6-2-1-3-7-21/h1-10,17-18H,11-16H2,(H,28,32)
• InChIKey: UNTJNULBBJCGTE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?

The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide (CID 44896399) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide.

What is the SMILES notation for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?

The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide is O=C(NCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?

The InChIKey is UNTJNULBBJCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c27-20-9-10-23-24(18-20)34-26(29-23)31-15-13-30(14-16-31)12-11-28-25(32)19-5-4-8-22(17-19)33-21-6-2-1-3-7-21/h1-10,17-18H,11-16H2,(H,28,32).

What are the key properties of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide?

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide has a molecular weight of 493.03 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide is sourced from PubChem (CID 44896399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).