2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C12H19N3O4S — CID 104570822

IUPAC2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(C)N1CCOC(c2noc(CSCC(=O)O)n2)C1
InChIInChI=1S/C12H19N3O4S/c1-8(2)15-3-4-18-9(5-15)12-13-10(19-14-12)6-20-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRDMDNBPSHCWOPK-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.17
Rot. Bonds6

About 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 104570822) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID104570822
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(C)N1CCOC(c2noc(CSCC(=O)O)n2)C1
InChIInChI=1S/C12H19N3O4S/c1-8(2)15-3-4-18-9(5-15)12-13-10(19-14-12)6-20-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRDMDNBPSHCWOPK-UHFFFAOYSA-N
XLogP1.17
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79664531
1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 79665811
3-methyl-1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 79665247
N-methyl-4-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79663367
4-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 79657972
1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79665429
2-methyl-4-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79657510
N-propan-2-yl-3-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79664896
4-propan-2-yl-2-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 79658286
1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79657430
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570784
2-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-4-propan-2-ylmorpholine
CID 79657282

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 104570822) is 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is CC(C)N1CCOC(c2noc(CSCC(=O)O)n2)C1.
What is the InChIKey of 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is RDMDNBPSHCWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(2)15-3-4-18-9(5-15)12-13-10(19-14-12)6-20-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 104570822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).