methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

C18H21ClN2O5S — CID 139557974

IUPACmethyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nnc(-c2ccc(OCC3(C)COC3)cc2Cl)o1
InChIInChI=1S/C18H21ClN2O5S/c1-18(9-24-10-18)11-25-12-5-6-13(14(19)8-12)16-20-21-17(26-16)27-7-3-4-15(22)23-2/h5-6,8H,3-4,7,9-11H2,1-2H3
InChIKeyBHMNLWHJJHUEQA-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.85
Rot. Bonds9

About methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate

methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 139557974) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID139557974
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Namemethyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nnc(-c2ccc(OCC3(C)COC3)cc2Cl)o1
InChIInChI=1S/C18H21ClN2O5S/c1-18(9-24-10-18)11-25-12-5-6-13(14(19)8-12)16-20-21-17(26-16)27-7-3-4-15(22)23-2/h5-6,8H,3-4,7,9-11H2,1-2H3
InChIKeyBHMNLWHJJHUEQA-UHFFFAOYSA-N
XLogP3.85
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
4-[[5-(2-chloro-4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568657
tert-butyl 4-[[5-(2-chloro-4-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557916
4-[[5-(2-chloro-4-cyclopropyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557969
tert-butyl 4-[[5-(2-chloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557940
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 4242949
N-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4017251
3-[[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 118355081
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 139557974) is methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is COC(=O)CCCSc1nnc(-c2ccc(OCC3(C)COC3)cc2Cl)o1.
What is the InChIKey of methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is BHMNLWHJJHUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-18(9-24-10-18)11-25-12-5-6-13(14(19)8-12)16-20-21-17(26-16)27-7-3-4-15(22)23-2/h5-6,8H,3-4,7,9-11H2,1-2H3.
What are the key properties of methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 412.90 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-chloro-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 139557974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).