4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid

C29H35IN2O6S2 — CID 69344435

IUPAC4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CI.Cc1oc(-c2cccs2)nc1CO[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C20H27NO5S.C9H8INOS/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23;1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23);2-4H,5H2,1H3/t14-,15+;/m1./s1
InChIKeyLOTKLPCMJZBKHY-LIOBNPLQSA-N
MW698.65 g/mol
LogP8.31
Rot. Bonds10

About 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid

4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 69344435) has the molecular formula C29H35IN2O6S2 and a molecular weight of 698.65 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
PubChem CID69344435
Molecular FormulaC29H35IN2O6S2
Molecular Weight698.65 g/mol
Exact Mass698.10
IUPAC Name4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1CI.Cc1oc(-c2cccs2)nc1CO[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C20H27NO5S.C9H8INOS/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23;1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23);2-4H,5H2,1H3/t14-,15+;/m1./s1
InChIKeyLOTKLPCMJZBKHY-LIOBNPLQSA-N
XLogP8.31
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid with MolForge

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Related Compounds

(2S)-Ethoxy-3-[4-(5-methyl-2-thiophen-2-yl-oxazol-4-ylmethoxy)-phenyl]-propanoic acid
CID 56659347
(2S)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 56659348
(2S)-2-ethoxy-3-[4-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 56679849
(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 56669688
3-[2-[4,5-Di(2-thienyl)-2-oxazolyl]ethyl]phenoxyacetic Acid
CID 10001657
2-[3-[2-[4,5-Di(thiophen-3-yl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 9978998
Methyl [3-[2-[4,5-di(2-thienyl)-2-oxazolyl]ethyl]phenoxy]acetate
CID 10071071
2-Ethoxy-3-[2-methyl-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 18003425
2-Methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
CID 58934205
2-Butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 68883238
(2S)-2-ethoxy-2-[[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
CID 68883242
2-Butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 68883566

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid (CID 69344435) is 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid is Cc1oc(-c2cccs2)nc1CI.Cc1oc(-c2cccs2)nc1CO[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The InChIKey is LOTKLPCMJZBKHY-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H27NO5S.C9H8INOS/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23;1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23);2-4H,5H2,1H3/t14-,15+;/m1./s1.
What are the key properties of 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 698.65 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 69344435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).