3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid

C14H20N4O3S — CID 82310280

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid
SMILESCCc1nnc(N(Cc2c(C)noc2C)CC(C)C(=O)O)s1
InChIInChI=1S/C14H20N4O3S/c1-5-12-15-16-14(22-12)18(6-8(2)13(19)20)7-11-9(3)17-21-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeyIFQFDDMDPAFTNG-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.43
Rot. Bonds7

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82310280) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid
PubChem CID82310280
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid
SMILESCCc1nnc(N(Cc2c(C)noc2C)CC(C)C(=O)O)s1
InChIInChI=1S/C14H20N4O3S/c1-5-12-15-16-14(22-12)18(6-8(2)13(19)20)7-11-9(3)17-21-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeyIFQFDDMDPAFTNG-UHFFFAOYSA-N
XLogP2.43
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
CID 82310549
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
CID 82309917
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82329705
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
CID 82310164
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319525
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
CID 82309649
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethylamino]acetic acid
CID 61011467
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60963501
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 47010607
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethylsulfonyl-N-methylacetamide
CID 86827719
(2S)-2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethylbutanamide
CID 61164745

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid (CID 82310280) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid is CCc1nnc(N(Cc2c(C)noc2C)CC(C)C(=O)O)s1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is IFQFDDMDPAFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-5-12-15-16-14(22-12)18(6-8(2)13(19)20)7-11-9(3)17-21-10(11)4/h8H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 324.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82310280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).