2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C114H138N12O12S2 — CID 158238341

About 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158238341) has the molecular formula C114H138N12O12S2 and a molecular weight of 1932.56 g/mol. Its IUPAC name is 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 158238341
• Molecular Formula: C114H138N12O12S2
• Molecular Weight: 1932.56 g/mol
• Exact Mass: 1931.00
• IUPAC Name: 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C32H40N4O4.C30H38N4O2.C26H30N2O4S.C26H30N2O2S/c1-4-26-21-33-30(34-26)28(37)19-24-5-6-25(20-27(24)23-7-9-31(2,3)10-8-23)32(11-17-40-18-12-32)36-15-13-35(14-16-36)22-29(38)39;1-4-25-21-32-28(33-25)27(35)19-23-5-6-24(20-26(23)22-7-9-29(2,3)10-8-22)30(11-17-36-18-12-30)34-15-13-31-14-16-34;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-33(31,32)14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18/h1,5-7,20-21H,8-19,22H2,2-3H3,(H,33,34)(H,38,39);1,5-7,20-21,31H,8-19H2,2-3H3,(H,32,33);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28)
• InChIKey: GFFZJUSASVXTCZ-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 335.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.56
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158238341) is 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is GFFZJUSASVXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4.C30H38N4O2.C26H30N2O4S.C26H30N2O2S/c1-4-26-21-33-30(34-26)28(37)19-24-5-6-25(20-27(24)23-7-9-31(2,3)10-8-23)32(11-17-40-18-12-32)36-15-13-35(14-16-36)22-29(38)39;1-4-25-21-32-28(33-25)27(35)19-23-5-6-24(20-26(23)22-7-9-29(2,3)10-8-22)30(11-17-36-18-12-30)34-15-13-31-14-16-34;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-33(31,32)14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18/h1,5-7,20-21H,8-19,22H2,2-3H3,(H,33,34)(H,38,39);1,5-7,20-21,31H,8-19H2,2-3H3,(H,32,33);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28).

What are the key properties of 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1932.56 g/mol, XLogP of 17.37, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158238341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).