1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid

C24H31NO4S — CID 69243464

IUPAC1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CSC4(C(=O)O)CCC4)C3)c(C)o2)cc1
InChIInChI=1S/C24H31NO4S/c1-16-7-9-19(10-8-16)22-25-21(17(2)29-22)14-28-20-6-3-5-18(13-20)15-30-24(23(26)27)11-4-12-24/h7-10,18,20H,3-6,11-15H2,1-2H3,(H,26,27)/t18-,20+/m0/s1
InChIKeyAAEBPAQBXZMJFI-AZUAARDMSA-N
MW429.58 g/mol
LogP5.77
Rot. Bonds8

About 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid

1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 69243464) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
PubChem CID69243464
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CSC4(C(=O)O)CCC4)C3)c(C)o2)cc1
InChIInChI=1S/C24H31NO4S/c1-16-7-9-19(10-8-16)22-25-21(17(2)29-22)14-28-20-6-3-5-18(13-20)15-30-24(23(26)27)11-4-12-24/h7-10,18,20H,3-6,11-15H2,1-2H3,(H,26,27)/t18-,20+/m0/s1
InChIKeyAAEBPAQBXZMJFI-AZUAARDMSA-N
XLogP5.77
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
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
prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate
CID 89300637
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
CID 58763369
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid (CID 69243464) is 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CSC4(C(=O)O)CCC4)C3)c(C)o2)cc1.
What is the InChIKey of 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is AAEBPAQBXZMJFI-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-16-7-9-19(10-8-16)22-25-21(17(2)29-22)14-28-20-6-3-5-18(13-20)15-30-24(23(26)27)11-4-12-24/h7-10,18,20H,3-6,11-15H2,1-2H3,(H,26,27)/t18-,20+/m0/s1.
What are the key properties of 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid?
1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 429.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 69243464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).