4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C35H45N3O2S — CID 175751162

About 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 175751162) has the molecular formula C35H45N3O2S and a molecular weight of 571.83 g/mol. Its IUPAC name is 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 175751162
• Molecular Formula: C35H45N3O2S
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.32
• IUPAC Name: 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: Cc1cc(C(C)(C)O)cc(C)c1-c1csc(C2=C(CN3CCN(c4ccc(C(N)=O)cc4)CC3)CCC(C)(C)C2)c1
• InChI: InChI=1S/C35H45N3O2S/c1-23-17-28(35(5,6)40)18-24(2)32(23)27-19-31(41-22-27)30-20-34(3,4)12-11-26(30)21-37-13-15-38(16-14-37)29-9-7-25(8-10-29)33(36)39/h7-10,17-19,22,40H,11-16,20-21H2,1-6H3,(H2,36,39)
• InChIKey: BQEGLBCDYWDPPX-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 69.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 175751162) is 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is Cc1cc(C(C)(C)O)cc(C)c1-c1csc(C2=C(CN3CCN(c4ccc(C(N)=O)cc4)CC3)CCC(C)(C)C2)c1.

What is the InChIKey of 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is BQEGLBCDYWDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2S/c1-23-17-28(35(5,6)40)18-24(2)32(23)27-19-31(41-22-27)30-20-34(3,4)12-11-26(30)21-37-13-15-38(16-14-37)29-9-7-25(8-10-29)33(36)39/h7-10,17-19,22,40H,11-16,20-21H2,1-6H3,(H2,36,39).

What are the key properties of 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 571.83 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-[4-(2-hydroxypropan-2-yl)-2,6-dimethylphenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 175751162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).