2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C13H18N4O3S — CID 106420733

IUPAC2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1noc(CCn2c(C(C)C)cnc2SCC(=O)O)n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)10-6-14-13(21-7-12(18)19)17(10)5-4-11-15-9(3)16-20-11/h6,8H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyNNKPAMOTBWRABV-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.12
Rot. Bonds7

About 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 106420733) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID106420733
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCc1noc(CCn2c(C(C)C)cnc2SCC(=O)O)n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)10-6-14-13(21-7-12(18)19)17(10)5-4-11-15-9(3)16-20-11/h6,8H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyNNKPAMOTBWRABV-UHFFFAOYSA-N
XLogP2.12
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863586
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573917
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106303694
2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864737
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863584

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 106420733) is 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is Cc1noc(CCn2c(C(C)C)cnc2SCC(=O)O)n1.
What is the InChIKey of 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is NNKPAMOTBWRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(2)10-6-14-13(21-7-12(18)19)17(10)5-4-11-15-9(3)16-20-11/h6,8H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106420733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).