benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate

C40H45N5O6S — CID 86631840

IUPACbenzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)OCc3ccccc3)C[C@H]2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1
InChIInChI=1S/C40H45N5O6S/c1-28-42-33-23-32(16-17-34(33)52-28)50-22-18-31-24-43(39(47)51-25-29-11-5-3-6-12-29)20-21-44(31)38(46)36-37(30-13-7-4-8-14-30)45(27-41-36)35-15-9-10-19-40(35,48)26-49-2/h3-8,11-14,16-17,23,27,31,35,48H,9-10,15,18-22,24-26H2,1-2H3/t31-,35-,40-/m1/s1
InChIKeyBCWCINNGOTZDCI-XDUFDUPRSA-N
MW723.90 g/mol
LogP6.89
Rot. Bonds11

About benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate

benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate (PubChem CID 86631840) has the molecular formula C40H45N5O6S and a molecular weight of 723.90 g/mol. Its IUPAC name is benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate
PubChem CID86631840
Molecular FormulaC40H45N5O6S
Molecular Weight723.90 g/mol
Exact Mass723.31
IUPAC Namebenzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)OCc3ccccc3)C[C@H]2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1
InChIInChI=1S/C40H45N5O6S/c1-28-42-33-23-32(16-17-34(33)52-28)50-22-18-31-24-43(39(47)51-25-29-11-5-3-6-12-29)20-21-44(31)38(46)36-37(30-13-7-4-8-14-30)45(27-41-36)35-15-9-10-19-40(35,48)26-49-2/h3-8,11-14,16-17,23,27,31,35,48H,9-10,15,18-22,24-26H2,1-2H3/t31-,35-,40-/m1/s1
InChIKeyBCWCINNGOTZDCI-XDUFDUPRSA-N
XLogP6.89
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-[2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[2-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazin-1-yl]methanone;hydrochloride
CID 69041842
(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 68985708
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324896
(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid
CID 68989197
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-methoxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990430
[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68991534
1-[4-[4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]phenyl]piperazin-1-yl]ethanone
CID 68990442
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 159413993
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate
CID 68985697
[(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yloxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68986762
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate (CID 86631840) is benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)OCc3ccccc3)C[C@H]2CCOc2ccc3sc(C)nc3c2)c1-c1ccccc1.
What is the InChIKey of benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate?
The InChIKey is BCWCINNGOTZDCI-XDUFDUPRSA-N. The full InChI is InChI=1S/C40H45N5O6S/c1-28-42-33-23-32(16-17-34(33)52-28)50-22-18-31-24-43(39(47)51-25-29-11-5-3-6-12-29)20-21-44(31)38(46)36-37(30-13-7-4-8-14-30)45(27-41-36)35-15-9-10-19-40(35,48)26-49-2/h3-8,11-14,16-17,23,27,31,35,48H,9-10,15,18-22,24-26H2,1-2H3/t31-,35-,40-/m1/s1.
What are the key properties of benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate?
benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 723.90 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 86631840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).