[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride

C32H42ClN5O5S — CID 68986927

IUPAC[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride
SMILESCN(CCS(C)(=O)=O)C(=O)O[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.Cl
InChIInChI=1S/C32H41N5O5S.ClH/c1-35(19-20-43(2,40)41)32(39)42-28-16-10-9-15-27(28)37-23-34-29(30(37)25-13-7-4-8-14-25)31(38)36-18-17-33-22-26(36)21-24-11-5-3-6-12-24;/h3-8,11-14,23,26-28,33H,9-10,15-22H2,1-2H3;1H/t26-,27+,28+;/m1./s1
InChIKeyKTCXALPMAKDBEI-GMNYBAGFSA-N
MW644.24 g/mol
LogP4.23
Rot. Bonds9

About [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride

[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride (PubChem CID 68986927) has the molecular formula C32H42ClN5O5S and a molecular weight of 644.24 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride
PubChem CID68986927
Molecular FormulaC32H42ClN5O5S
Molecular Weight644.24 g/mol
Exact Mass643.26
IUPAC Name[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride
SMILESCN(CCS(C)(=O)=O)C(=O)O[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.Cl
InChIInChI=1S/C32H41N5O5S.ClH/c1-35(19-20-43(2,40)41)32(39)42-28-16-10-9-15-27(28)37-23-34-29(30(37)25-13-7-4-8-14-25)31(38)36-18-17-33-22-26(36)21-24-11-5-3-6-12-24;/h3-8,11-14,23,26-28,33H,9-10,15-22H2,1-2H3;1H/t26-,27+,28+;/m1./s1
InChIKeyKTCXALPMAKDBEI-GMNYBAGFSA-N
XLogP4.23
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
CID 90966634
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
CID 68987017
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
CID 69174907
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
CID 70280086
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride?
The IUPAC name of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride (CID 68986927) is [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride?
The canonical SMILES for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride is CN(CCS(C)(=O)=O)C(=O)O[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.Cl.
What is the InChIKey of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride?
The InChIKey is KTCXALPMAKDBEI-GMNYBAGFSA-N. The full InChI is InChI=1S/C32H41N5O5S.ClH/c1-35(19-20-43(2,40)41)32(39)42-28-16-10-9-15-27(28)37-23-34-29(30(37)25-13-7-4-8-14-25)31(38)36-18-17-33-22-26(36)21-24-11-5-3-6-12-24;/h3-8,11-14,23,26-28,33H,9-10,15-22H2,1-2H3;1H/t26-,27+,28+;/m1./s1.
What are the key properties of [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride?
[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride has a molecular weight of 644.24 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methyl-N-(2-methylsulfonylethyl)carbamate;hydrochloride is sourced from PubChem (CID 68986927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).