ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate

C34H34FN3O3S — CID 23503637

IUPACethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC(C)c3sc(C)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H34FN3O3S/c1-4-40-34(39)25-14-19-30-29(20-25)37-33(38(30)27-8-6-5-7-9-27)24-12-17-28(18-13-24)41-21(2)32-31(36-22(3)42-32)23-10-15-26(35)16-11-23/h10-21,27H,4-9H2,1-3H3
InChIKeyMXUACZNEDZSSJZ-UHFFFAOYSA-N
MW583.73 g/mol
LogP9.10
Rot. Bonds8

About ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate

ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate (PubChem CID 23503637) has the molecular formula C34H34FN3O3S and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate
PubChem CID23503637
Molecular FormulaC34H34FN3O3S
Molecular Weight583.73 g/mol
Exact Mass583.23
IUPAC Nameethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC(C)c3sc(C)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H34FN3O3S/c1-4-40-34(39)25-14-19-30-29(20-25)37-33(38(30)27-8-6-5-7-9-27)24-12-17-28(18-13-24)41-21(2)32-31(36-22(3)42-32)23-10-15-26(35)16-11-23/h10-21,27H,4-9H2,1-3H3
InChIKeyMXUACZNEDZSSJZ-UHFFFAOYSA-N
XLogP9.10
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate (CID 23503637) is ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC(C)c3sc(C)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate?
The InChIKey is MXUACZNEDZSSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3S/c1-4-40-34(39)25-14-19-30-29(20-25)37-33(38(30)27-8-6-5-7-9-27)24-12-17-28(18-13-24)41-21(2)32-31(36-22(3)42-32)23-10-15-26(35)16-11-23/h10-21,27H,4-9H2,1-3H3.
What are the key properties of ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate?
ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 23503637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).