2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen

C22H37N3O3S — CID 144830552

IUPAC2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen
SMILESCCNC(C)=O.CCOC1CCC(Oc2nc3ccc(SCC)cc3n2C)CC1.[H][H]
InChIInChI=1S/C18H26N2O2S.C4H9NO.H2/c1-4-21-13-6-8-14(9-7-13)22-18-19-16-11-10-15(23-5-2)12-17(16)20(18)3;1-3-5-4(2)6;/h10-14H,4-9H2,1-3H3;3H2,1-2H3,(H,5,6);1H
InChIKeyIYYNYHMZLNPNGU-UHFFFAOYSA-N
MW423.62 g/mol
LogP4.80
Rot. Bonds7

About 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen

2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen (PubChem CID 144830552) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen.

Molecular Properties

Compound Name2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen
PubChem CID144830552
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen
SMILESCCNC(C)=O.CCOC1CCC(Oc2nc3ccc(SCC)cc3n2C)CC1.[H][H]
InChIInChI=1S/C18H26N2O2S.C4H9NO.H2/c1-4-21-13-6-8-14(9-7-13)22-18-19-16-11-10-15(23-5-2)12-17(16)20(18)3;1-3-5-4(2)6;/h10-14H,4-9H2,1-3H3;3H2,1-2H3,(H,5,6);1H
InChIKeyIYYNYHMZLNPNGU-UHFFFAOYSA-N
XLogP4.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[4-(5,6-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 134357670
(4R)-5-[4-[6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxy-4-methylpentan-2-one
CID 158345332
N-[(2S)-1-[4-(1-methyl-5-propan-2-yloxybenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497786
N-[(2S)-1-[4-(6-ethoxy-5,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497819
[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
CID 134357666
2-cyclohexyloxy-6-(4-fluorophenoxy)-1-methylbenzimidazole
CID 154946896
N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497814
N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide
CID 134357689
(4R)-5-[4-(6-bromo-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-methylpentan-2-one
CID 159763849
2-cyclohexyloxy-6-ethoxy-7-fluoro-1-methylbenzimidazole
CID 154947071
N-[(2S)-1-[4-[7-chloro-6-(3,3-difluorocyclobutyl)oxy-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497966
N-[(2S)-1-[4-[6-(3,3-difluorocyclobutyl)oxy-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
CID 122497878

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen?
The IUPAC name of 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen (CID 144830552) is 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen.
What is the SMILES notation for 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen?
The canonical SMILES for 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen is CCNC(C)=O.CCOC1CCC(Oc2nc3ccc(SCC)cc3n2C)CC1.[H][H].
What is the InChIKey of 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen?
The InChIKey is IYYNYHMZLNPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C4H9NO.H2/c1-4-21-13-6-8-14(9-7-13)22-18-19-16-11-10-15(23-5-2)12-17(16)20(18)3;1-3-5-4(2)6;/h10-14H,4-9H2,1-3H3;3H2,1-2H3,(H,5,6);1H.
What are the key properties of 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen?
2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen has a molecular weight of 423.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycyclohexyl)oxy-6-ethylsulfanyl-1-methylbenzimidazole;N-ethylacetamide;molecular hydrogen is sourced from PubChem (CID 144830552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).