4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C29H32N4O3S — CID 16945668

About 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 16945668) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 16945668
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
• InChI: InChI=1S/C29H32N4O3S/c1-36-23-14-12-22(13-15-23)27(34)31-29-30-26-24(10-5-11-25(26)37-29)28(35)33-19-17-32(18-20-33)16-6-9-21-7-3-2-4-8-21/h2-4,6-9,12-15,24H,5,10-11,16-20H2,1H3,(H,30,31,34)/b9-6+
• InChIKey: QLWAVDOTQQYGEP-RMKNXTFCSA-N
• XLogP: 4.68
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 16945668) is 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.

What is the InChIKey of 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is QLWAVDOTQQYGEP-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-36-23-14-12-22(13-15-23)27(34)31-29-30-26-24(10-5-11-25(26)37-29)28(35)33-19-17-32(18-20-33)16-6-9-21-7-3-2-4-8-21/h2-4,6-9,12-15,24H,5,10-11,16-20H2,1H3,(H,30,31,34)/b9-6+.

What are the key properties of 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 516.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 16945668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).