2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate

C104H118N10O12S2 — CID 161230004

About 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate

2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate (PubChem CID 161230004) has the molecular formula C104H118N10O12S2 and a molecular weight of 1764.28 g/mol. Its IUPAC name is 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate.

Molecular Properties

• Compound Name: 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate
• PubChem CID: 161230004
• Molecular Formula: C104H118N10O12S2
• Molecular Weight: 1764.28 g/mol
• Exact Mass: 1762.84
• IUPAC Name: 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)OC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(N)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C28H34N4O2.C28H32N2O4.C24H26N2O4S.C24H26N2O2S/c1-5-23-18-30-26(31-23)25(34)16-21-6-7-22(28(29)12-14-32(15-13-28)19(2)33)17-24(21)20-8-10-27(3,4)11-9-20;1-5-22-18-29-25(30-22)24(31)16-20-6-7-21(28(26(32)33-4)12-14-34-15-13-28)17-23(20)19-8-10-27(2,3)11-9-19;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)24(28)10-12-31(29,30)13-11-24;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,6-8,17-18H,9-16,29H2,2-4H3,(H,30,31);1,6-8,17-18H,9-16H2,2-4H3,(H,29,30);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26)
• InChIKey: UYPXCMHSXCEPBI-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 339.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1764.28
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The IUPAC name of 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate (CID 161230004) is 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate.

What is the SMILES notation for 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The canonical SMILES for 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate is C#Cc1cnc(C(=O)Cc2ccc(C3(C(=O)OC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(N)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

The InChIKey is UYPXCMHSXCEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C28H32N2O4.C24H26N2O4S.C24H26N2O2S/c1-5-23-18-30-26(31-23)25(34)16-21-6-7-22(28(29)12-14-32(15-13-28)19(2)33)17-24(21)20-8-10-27(3,4)11-9-20;1-5-22-18-29-25(30-22)24(31)16-20-6-7-21(28(26(32)33-4)12-14-34-15-13-28)17-23(20)19-8-10-27(2,3)11-9-19;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)24(28)10-12-31(29,30)13-11-24;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,6-8,17-18H,9-16,29H2,2-4H3,(H,30,31);1,6-8,17-18H,9-16H2,2-4H3,(H,29,30);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26).

What are the key properties of 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate?

2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate has a molecular weight of 1764.28 g/mol, XLogP of 16.50, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-acetyl-4-aminopiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;methyl 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 161230004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).