N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C29H33N5O3S2 — CID 121044292

About N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044292) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121044292
• Molecular Formula: C29H33N5O3S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(C)cc(C)cc5s4)CC3)cc2)cc1
• InChI: InChI=1S/C29H33N5O3S2/c1-20-4-10-25(11-5-20)39(36,37)32-24-8-6-23(7-9-24)28(35)30-12-13-33-14-16-34(17-15-33)29-31-27-22(3)18-21(2)19-26(27)38-29/h4-11,18-19,32H,12-17H2,1-3H3,(H,30,35)
• InChIKey: IHFYECZMNFTBHQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044292) is N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(C)cc(C)cc5s4)CC3)cc2)cc1.

What is the InChIKey of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is IHFYECZMNFTBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-20-4-10-25(11-5-20)39(36,37)32-24-8-6-23(7-9-24)28(35)30-12-13-33-14-16-34(17-15-33)29-31-27-22(3)18-21(2)19-26(27)38-29/h4-11,18-19,32H,12-17H2,1-3H3,(H,30,35).

What are the key properties of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?

N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 563.75 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).