methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate

C18H19N3O3S — CID 47084637

IUPACmethyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C18H19N3O3S/c1-23-17(22)9-10-21(12-14-6-3-2-4-7-14)13-16-19-18(20-24-16)15-8-5-11-25-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyKIIDOLXXDYWIFD-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.36
Rot. Bonds8

About methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate

methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate (PubChem CID 47084637) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
PubChem CID47084637
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C18H19N3O3S/c1-23-17(22)9-10-21(12-14-6-3-2-4-7-14)13-16-19-18(20-24-16)15-8-5-11-25-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyKIIDOLXXDYWIFD-UHFFFAOYSA-N
XLogP3.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-(2-methoxyethyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 78807249
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
N-(3-aminopropyl)-N-benzyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 120649292
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18118907
N-(2-methylphenyl)-2-[propyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 38176764
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 79277058
N-methoxy-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012548
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31660053
2-[ethyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropanoic acid
CID 62820836
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
2-[2-methoxyethyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189502

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate (CID 47084637) is methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)Cc1nc(-c2cccs2)no1.
What is the InChIKey of methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate?
The InChIKey is KIIDOLXXDYWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-23-17(22)9-10-21(12-14-6-3-2-4-7-14)13-16-19-18(20-24-16)15-8-5-11-25-15/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate?
methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate has a molecular weight of 357.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoate is sourced from PubChem (CID 47084637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).