[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone

C34H44N4O5S — CID 68988578

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESO=C(c1ncn(C2CCCCC2(O)COCC2CCS(=O)(=O)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H44N4O5S/c39-33(37-18-17-35-22-29(37)21-26-9-3-1-4-10-26)31-32(28-11-5-2-6-12-28)38(25-36-31)30-13-7-8-16-34(30,40)24-43-23-27-14-19-44(41,42)20-15-27/h1-6,9-12,25,27,29-30,35,40H,7-8,13-24H2/t29-,30?,34?/m1/s1
InChIKeyHGHALMMPLDGUEJ-NYMLNQHWSA-N
MW620.82 g/mol
LogP3.89
Rot. Bonds9

About [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68988578) has the molecular formula C34H44N4O5S and a molecular weight of 620.82 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68988578
Molecular FormulaC34H44N4O5S
Molecular Weight620.82 g/mol
Exact Mass620.30
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESO=C(c1ncn(C2CCCCC2(O)COCC2CCS(=O)(=O)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H44N4O5S/c39-33(37-18-17-35-22-29(37)21-26-9-3-1-4-10-26)31-32(28-11-5-2-6-12-28)38(25-36-31)30-13-7-8-16-34(30,40)24-43-23-27-14-19-44(41,42)20-15-27/h1-6,9-12,25,27,29-30,35,40H,7-8,13-24H2/t29-,30?,34?/m1/s1
InChIKeyHGHALMMPLDGUEJ-NYMLNQHWSA-N
XLogP3.89
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone with MolForge

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Related Compounds

[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988507
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68988968
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 68984954
N-[[(2S)-1-[1-[2-(ethoxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzamide;hydrochloride
CID 68988653
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68987433
[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 69190368
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone
CID 68985901

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68988578) is [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone is O=C(c1ncn(C2CCCCC2(O)COCC2CCS(=O)(=O)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is HGHALMMPLDGUEJ-NYMLNQHWSA-N. The full InChI is InChI=1S/C34H44N4O5S/c39-33(37-18-17-35-22-29(37)21-26-9-3-1-4-10-26)31-32(28-11-5-2-6-12-28)38(25-36-31)30-13-7-8-16-34(30,40)24-43-23-27-14-19-44(41,42)20-15-27/h1-6,9-12,25,27,29-30,35,40H,7-8,13-24H2/t29-,30?,34?/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 620.82 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68988578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).