methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

C28H38N2O2S — CID 175751144

IUPACmethyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccsc4C(C)C)CC(C)(C)CC3)CC2)cc1
InChIInChI=1S/C28H38N2O2S/c1-20(2)26-24(11-17-33-26)25-18-28(3,4)12-10-22(25)19-29-13-15-30(16-14-29)23-8-6-21(7-9-23)27(31)32-5/h6-9,11,17,20H,10,12-16,18-19H2,1-5H3
InChIKeyFXQHUCYQWFRLRI-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.44
Rot. Bonds6

About methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 175751144) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID175751144
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Namemethyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccsc4C(C)C)CC(C)(C)CC3)CC2)cc1
InChIInChI=1S/C28H38N2O2S/c1-20(2)26-24(11-17-33-26)25-18-28(3,4)12-10-22(25)19-29-13-15-30(16-14-29)23-8-6-21(7-9-23)27(31)32-5/h6-9,11,17,20H,10,12-16,18-19H2,1-5H3
InChIKeyFXQHUCYQWFRLRI-UHFFFAOYSA-N
XLogP6.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-[[4,4-dimethyl-2-(5-propan-2-ylthiophen-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 175751161
4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
CID 142622417
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
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
methyl 4-[4-[[4,4-dimethyl-2-(5-propan-2-ylthiophen-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
CID 171585908
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 166520109
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171585932
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 175751144) is methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccsc4C(C)C)CC(C)(C)CC3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is FXQHUCYQWFRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-20(2)26-24(11-17-33-26)25-18-28(3,4)12-10-22(25)19-29-13-15-30(16-14-29)23-8-6-21(7-9-23)27(31)32-5/h6-9,11,17,20H,10,12-16,18-19H2,1-5H3.
What are the key properties of methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 466.69 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 175751144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).