methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate

C22H22N2O3S — CID 20655660

IUPACmethyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(OC4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C22H22N2O3S/c1-26-22(25)17-9-7-15(8-10-17)20-23-24-21(28-20)16-11-13-19(14-12-16)27-18-5-3-2-4-6-18/h7-14,18H,2-6H2,1H3
InChIKeyQPBWUCNQVNIWNU-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.37
Rot. Bonds5

About methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655660) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655660
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(OC4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C22H22N2O3S/c1-26-22(25)17-9-7-15(8-10-17)20-23-24-21(28-20)16-11-13-19(14-12-16)27-18-5-3-2-4-6-18/h7-14,18H,2-6H2,1H3
InChIKeyQPBWUCNQVNIWNU-UHFFFAOYSA-N
XLogP5.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
4-cycloheptyloxybenzamide
CID 141109251
methyl 4-chloro-2-(4-cyclopropyloxyphenyl)-1,3-thiazole-5-carboxylate
CID 114520266
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-piperidin-3-yloxybenzoate
CID 53410618
methyl 4-(3-aminocyclobutyl)oxybenzoate
CID 156504136
bromo 4-cyclobutyloxybenzoate
CID 70345059
5-(4-cyclopropyloxyphenyl)-1,3,4-thiadiazol-2-amine
CID 114520379
methyl 4-[2-(aminomethyl)cyclohexyl]oxybenzoate
CID 117053537
methyl 4-[(4-cyclopentyloxybenzoyl)amino]-3-fluorobenzoate
CID 86891052

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 20655660) is methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3ccc(OC4CCCCC4)cc3)s2)cc1.
What is the InChIKey of methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is QPBWUCNQVNIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-22(25)17-9-7-15(8-10-17)20-23-24-21(28-20)16-11-13-19(14-12-16)27-18-5-3-2-4-6-18/h7-14,18H,2-6H2,1H3.
What are the key properties of methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 394.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).