ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid

C67H90IN3O12S3 — CID 159993176

IUPACethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid
SMILESCCOC(=O)CS.CCOC(=O)CSCC1CCCC(OCc2nc(-c3ccc(C)cc3)oc2C)C1.Cc1ccc(-c2nc(COC3CCCC(CI)C3)c(C)o2)cc1.Cc1ccc(-c2nc(COC3CCCC(CSCC(=O)O)C3)c(C)o2)cc1
InChIInChI=1S/C23H31NO4S.C21H27NO4S.C19H24INO2.C4H8O2S/c1-4-26-22(25)15-29-14-18-6-5-7-20(12-18)27-13-21-17(3)28-23(24-21)19-10-8-16(2)9-11-19;1-14-6-8-17(9-7-14)21-22-19(15(2)26-21)11-25-18-5-3-4-16(10-18)12-27-13-20(23)24;1-13-6-8-16(9-7-13)19-21-18(14(2)23-19)12-22-17-5-3-4-15(10-17)11-20;1-2-6-4(5)3-7/h8-11,18,20H,4-7,12-15H2,1-3H3;6-9,16,18H,3-5,10-13H2,1-2H3,(H,23,24);6-9,15,17H,3-5,10-12H2,1-2H3;7H,2-3H2,1H3
InChIKeyOHFBPGHLCVWUEU-UHFFFAOYSA-N
MW1352.57 g/mol
LogP16.13
Rot. Bonds24

About ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid

ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid (PubChem CID 159993176) has the molecular formula C67H90IN3O12S3 and a molecular weight of 1352.57 g/mol. Its IUPAC name is ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid
PubChem CID159993176
Molecular FormulaC67H90IN3O12S3
Molecular Weight1352.57 g/mol
Exact Mass1351.47
IUPAC Nameethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid
SMILESCCOC(=O)CS.CCOC(=O)CSCC1CCCC(OCc2nc(-c3ccc(C)cc3)oc2C)C1.Cc1ccc(-c2nc(COC3CCCC(CI)C3)c(C)o2)cc1.Cc1ccc(-c2nc(COC3CCCC(CSCC(=O)O)C3)c(C)o2)cc1
InChIInChI=1S/C23H31NO4S.C21H27NO4S.C19H24INO2.C4H8O2S/c1-4-26-22(25)15-29-14-18-6-5-7-20(12-18)27-13-21-17(3)28-23(24-21)19-10-8-16(2)9-11-19;1-14-6-8-17(9-7-14)21-22-19(15(2)26-21)11-25-18-5-3-4-16(10-18)12-27-13-20(23)24;1-13-6-8-16(9-7-13)19-21-18(14(2)23-19)12-22-17-5-3-4-15(10-17)11-20;1-2-6-4(5)3-7/h8-11,18,20H,4-7,12-15H2,1-3H3;6-9,16,18H,3-5,10-13H2,1-2H3,(H,23,24);6-9,15,17H,3-5,10-12H2,1-2H3;7H,2-3H2,1H3
InChIKeyOHFBPGHLCVWUEU-UHFFFAOYSA-N
XLogP16.13
TPSA195.68 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.57
LogP ≤ 516.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
CID 69243464
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]heptanoic acid
CID 69243582
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 69244491
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid
CID 59820020
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 69240351
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 69243485
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid?
The IUPAC name of ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid (CID 159993176) is ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid.
What is the SMILES notation for ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid?
The canonical SMILES for ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid is CCOC(=O)CS.CCOC(=O)CSCC1CCCC(OCc2nc(-c3ccc(C)cc3)oc2C)C1.Cc1ccc(-c2nc(COC3CCCC(CI)C3)c(C)o2)cc1.Cc1ccc(-c2nc(COC3CCCC(CSCC(=O)O)C3)c(C)o2)cc1.
What is the InChIKey of ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid?
The InChIKey is OHFBPGHLCVWUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S.C21H27NO4S.C19H24INO2.C4H8O2S/c1-4-26-22(25)15-29-14-18-6-5-7-20(12-18)27-13-21-17(3)28-23(24-21)19-10-8-16(2)9-11-19;1-14-6-8-17(9-7-14)21-22-19(15(2)26-21)11-25-18-5-3-4-16(10-18)12-27-13-20(23)24;1-13-6-8-16(9-7-13)19-21-18(14(2)23-19)12-22-17-5-3-4-15(10-17)11-20;1-2-6-4(5)3-7/h8-11,18,20H,4-7,12-15H2,1-3H3;6-9,16,18H,3-5,10-13H2,1-2H3,(H,23,24);6-9,15,17H,3-5,10-12H2,1-2H3;7H,2-3H2,1H3.
What are the key properties of ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid?
ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid has a molecular weight of 1352.57 g/mol, XLogP of 16.13, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetate;ethyl 2-sulfanylacetate;4-[[3-(iodomethyl)cyclohexyl]oxymethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole;2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 159993176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).