methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate

C33H46FN3O2S — CID 23629774

IUPACmethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O2S/c1-5-6-19-37-24-35-33(32(38)39-4,23-40-22-26-11-8-7-9-12-26)30(37)20-25-15-17-27(18-16-25)31(36(2)3)28-13-10-14-29(34)21-28/h7-14,21,24-25,27,30-31H,5-6,15-20,22-23H2,1-4H3
InChIKeyBKSFAMIJYPYVFD-UHFFFAOYSA-N
MW567.82 g/mol
LogP6.98
Rot. Bonds13

About methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate

methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (PubChem CID 23629774) has the molecular formula C33H46FN3O2S and a molecular weight of 567.82 g/mol. Its IUPAC name is methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
PubChem CID23629774
Molecular FormulaC33H46FN3O2S
Molecular Weight567.82 g/mol
Exact Mass567.33
IUPAC Namemethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O2S/c1-5-6-19-37-24-35-33(32(38)39-4,23-40-22-26-11-8-7-9-12-26)30(37)20-25-15-17-27(18-16-25)31(36(2)3)28-13-10-14-29(34)21-28/h7-14,21,24-25,27,30-31H,5-6,15-20,22-23H2,1-4H3
InChIKeyBKSFAMIJYPYVFD-UHFFFAOYSA-N
XLogP6.98
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69020030
[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69023330
methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
CID 172833828
3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
CID 151826432
[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69021887
[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69020767
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68701850
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 68705104
[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87744510
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (CID 23629774) is methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is CCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The InChIKey is BKSFAMIJYPYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O2S/c1-5-6-19-37-24-35-33(32(38)39-4,23-40-22-26-11-8-7-9-12-26)30(37)20-25-15-17-27(18-16-25)31(36(2)3)28-13-10-14-29(34)21-28/h7-14,21,24-25,27,30-31H,5-6,15-20,22-23H2,1-4H3.
What are the key properties of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate has a molecular weight of 567.82 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).