methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

C58H66N6O4S2 — CID 159252423

IUPACmethyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@@H]1C[C@H](C)CC(C)(C)C1.COC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/2C29H33N3O2S/c2*1-18-13-22(17-29(3,4)16-18)32-24-12-11-21(28(33)34-5)14-23(24)31-26(32)15-25-19(2)30-27(35-25)20-9-7-6-8-10-20/h2*6-12,14,18,22H,13,15-17H2,1-5H3/t2*18-,22+/m10/s1
InChIKeyKVLUXHUTMDIMHB-UAILNNRFSA-N
MW975.34 g/mol
LogP14.47
Rot. Bonds10

About methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate

methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (PubChem CID 159252423) has the molecular formula C58H66N6O4S2 and a molecular weight of 975.34 g/mol. Its IUPAC name is methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
PubChem CID159252423
Molecular FormulaC58H66N6O4S2
Molecular Weight975.34 g/mol
Exact Mass974.46
IUPAC Namemethyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@@H]1C[C@H](C)CC(C)(C)C1.COC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/2C29H33N3O2S/c2*1-18-13-22(17-29(3,4)16-18)32-24-12-11-21(28(33)34-5)14-23(24)31-26(32)15-25-19(2)30-27(35-25)20-9-7-6-8-10-20/h2*6-12,14,18,22H,13,15-17H2,1-5H3/t2*18-,22+/m10/s1
InChIKeyKVLUXHUTMDIMHB-UAILNNRFSA-N
XLogP14.47
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.34
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

US10179123, Example 2-15
CID 124187965
US10179123, Example 2-41
CID 124188370
1-Cyclohexyl-2-[2-(2,4-dimethylthiazol-5-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276046
Ethyl 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-ethylbenzimidazole-5-carboxylate
CID 4412737
Ethyl 2-methyl-1-(4-phenylthiazol-2-yl)-1H-benzimidazole-6-carboxylate
CID 68562557
methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 157549359
5-(2-Benzothiazolyloxycarbonyl)-2-methyl-1-phenylbenzimidazole
CID 12935499
methyl 2-[(Z)-(3-cyclohexyl-1,3-thiazetidin-2-ylidene)amino]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
CID 168330504
ethyl 2-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-1-ethylbenzimidazole-5-carboxylate
CID 24359183
Methyl 2-[1-cyclopentyl-2-(4-methylsulfanylphenyl)benzimidazol-5-yl]-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate
CID 12123734
Methyl 1-butyl-2-(2-cyclohexyl-1-propan-2-ylbenzimidazol-5-yl)benzimidazole-5-carboxylate
CID 12123915
Methyl 1-butyl-2-(1-propan-2-yl-2-thiophen-3-ylbenzimidazol-5-yl)benzimidazole-5-carboxylate
CID 12123916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate (CID 159252423) is methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@@H]1C[C@H](C)CC(C)(C)C1.COC(=O)c1ccc2c(c1)nc(Cc1sc(-c3ccccc3)nc1C)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
The InChIKey is KVLUXHUTMDIMHB-UAILNNRFSA-N. The full InChI is InChI=1S/2C29H33N3O2S/c2*1-18-13-22(17-29(3,4)16-18)32-24-12-11-21(28(33)34-5)14-23(24)31-26(32)15-25-19(2)30-27(35-25)20-9-7-6-8-10-20/h2*6-12,14,18,22H,13,15-17H2,1-5H3/t2*18-,22+/m10/s1.
What are the key properties of methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate?
methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate has a molecular weight of 975.34 g/mol, XLogP of 14.47, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate;methyl 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 159252423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).