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

C11H13N3O3S — CID 55096844

IUPAC2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C11H13N3O3S/c1-7(11(15)16)14(2)6-9-12-10(13-17-9)8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIAJQTAKZRGEEOT-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.70
Rot. Bonds5

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

2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid (PubChem CID 55096844) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
PubChem CID55096844
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nc(-c2cccs2)no1
InChIInChI=1S/C11H13N3O3S/c1-7(11(15)16)14(2)6-9-12-10(13-17-9)8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIAJQTAKZRGEEOT-UHFFFAOYSA-N
XLogP1.70
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43238093
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
N-methyl-2-(N-methylsulfonylanilino)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132666214
1-[N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]anilino]propan-2-ol
CID 51106348
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
N-methyl-N-(2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134058828
2-(4-methoxyphenyl)-2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 111122603
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 53277887

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid (CID 55096844) is 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1nc(-c2cccs2)no1.
What is the InChIKey of 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The InChIKey is IAJQTAKZRGEEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(11(15)16)14(2)6-9-12-10(13-17-9)8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 55096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).