[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate

C33H46FN3O3S — CID 69020030

IUPAC[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
SMILESCCCCN1C=NC(CSCc2ccccc2)(OC(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O3S/c1-5-6-19-37-24-35-33(40-32(38)39-4,23-41-22-26-11-8-7-9-12-26)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
InChIKeyHYOWXTPAUAGVPP-UHFFFAOYSA-N
MW583.81 g/mol
LogP7.55
Rot. Bonds13

About [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate

[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate (PubChem CID 69020030) has the molecular formula C33H46FN3O3S and a molecular weight of 583.81 g/mol. Its IUPAC name is [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
PubChem CID69020030
Molecular FormulaC33H46FN3O3S
Molecular Weight583.81 g/mol
Exact Mass583.32
IUPAC Name[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
SMILESCCCCN1C=NC(CSCc2ccccc2)(OC(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C33H46FN3O3S/c1-5-6-19-37-24-35-33(40-32(38)39-4,23-41-22-26-11-8-7-9-12-26)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
InChIKeyHYOWXTPAUAGVPP-UHFFFAOYSA-N
XLogP7.55
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69023330
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629774
[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
[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
[3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87729094
3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
CID 151826432
methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
CID 172833828
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268
[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 87745058

Frequently Asked Questions

What is the IUPAC name of [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The IUPAC name of [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate (CID 69020030) is [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate.
What is the SMILES notation for [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The canonical SMILES for [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate is CCCCN1C=NC(CSCc2ccccc2)(OC(=O)OC)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The InChIKey is HYOWXTPAUAGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O3S/c1-5-6-19-37-24-35-33(40-32(38)39-4,23-41-22-26-11-8-7-9-12-26)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 [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 583.81 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69020030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).