2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid

C18H21N3O5S — CID 119210708

IUPAC2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCCc1nc(COc2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)no1
InChIInChI=1S/C18H21N3O5S/c1-2-16-19-15(20-26-16)10-25-14-5-3-12(4-6-14)18(24)21-7-8-27-11-13(21)9-17(22)23/h3-6,13H,2,7-11H2,1H3,(H,22,23)
InChIKeyZZVIFQYPVFVVSP-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds7

About 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210708) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210708
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCCc1nc(COc2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)no1
InChIInChI=1S/C18H21N3O5S/c1-2-16-19-15(20-26-16)10-25-14-5-3-12(4-6-14)18(24)21-7-8-27-11-13(21)9-17(22)23/h3-6,13H,2,7-11H2,1H3,(H,22,23)
InChIKeyZZVIFQYPVFVVSP-UHFFFAOYSA-N
XLogP2.24
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
[2-(aminomethyl)piperidin-1-yl]-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 119467487
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
[(3R)-3-aminopyrrolidin-1-yl]-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 119410766
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[ethyl-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]acetic acid
CID 119206239
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520635
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210708) is 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid is CCc1nc(COc2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)no1.
What is the InChIKey of 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ZZVIFQYPVFVVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-16-19-15(20-26-16)10-25-14-5-3-12(4-6-14)18(24)21-7-8-27-11-13(21)9-17(22)23/h3-6,13H,2,7-11H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).