4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid

C14H19N3O3S — CID 65289700

IUPAC4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
SMILESCC(CCNCc1nc(-c2ccsc2)no1)CCC(=O)O
InChIInChI=1S/C14H19N3O3S/c1-10(2-3-13(18)19)4-6-15-8-12-16-14(17-20-12)11-5-7-21-9-11/h5,7,9-10,15H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyNKZKTVUQZUWZCX-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.78
Rot. Bonds9

About 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid

4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid (PubChem CID 65289700) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
PubChem CID65289700
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid
SMILESCC(CCNCc1nc(-c2ccsc2)no1)CCC(=O)O
InChIInChI=1S/C14H19N3O3S/c1-10(2-3-13(18)19)4-6-15-8-12-16-14(17-20-12)11-5-7-21-9-11/h5,7,9-10,15H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyNKZKTVUQZUWZCX-UHFFFAOYSA-N
XLogP2.78
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290103
4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
N-(3-aminobutyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119496253
2,2-dimethyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 47431933
4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
CID 55006126
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 47429780
2-cyclopropyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]acetic acid
CID 55107388
1-cyclopropyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine;hydrochloride
CID 119947853
N-(6-methylheptan-2-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134044538
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The IUPAC name of 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid (CID 65289700) is 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid is CC(CCNCc1nc(-c2ccsc2)no1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
The InChIKey is NKZKTVUQZUWZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10(2-3-13(18)19)4-6-15-8-12-16-14(17-20-12)11-5-7-21-9-11/h5,7,9-10,15H,2-4,6,8H2,1H3,(H,18,19).
What are the key properties of 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid?
4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 65289700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).