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

C28H30N4O2S — CID 44898808

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

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide (PubChem CID 44898808) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
• PubChem CID: 44898808
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
• SMILES: Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc2c1C
• InChI: InChI=1S/C28H30N4O2S/c1-20-8-13-25-26(21(20)2)30-28(35-25)32-18-16-31(17-19-32)15-14-29-27(33)22-9-11-24(12-10-22)34-23-6-4-3-5-7-23/h3-13H,14-19H2,1-2H3,(H,29,33)
• InChIKey: HGLNEYGLMGAKFE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide?

The IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide (CID 44898808) is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide.

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

The canonical SMILES for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide is Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc2c1C.

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

The InChIKey is HGLNEYGLMGAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-8-13-25-26(21(20)2)30-28(35-25)32-18-16-31(17-19-32)15-14-29-27(33)22-9-11-24(12-10-22)34-23-6-4-3-5-7-23/h3-13H,14-19H2,1-2H3,(H,29,33).

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

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide has a molecular weight of 486.64 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide is sourced from PubChem (CID 44898808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).