2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid

C14H20N2O4S2 — CID 119210069

IUPAC2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1noc(C)c1CSCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H20N2O4S2/c1-9-12(10(2)20-15-9)7-22-8-13(17)16-3-4-21-6-11(16)5-14(18)19/h11H,3-8H2,1-2H3,(H,18,19)
InChIKeyQXABOGRCXUQBKV-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210069) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210069
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCc1noc(C)c1CSCC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H20N2O4S2/c1-9-12(10(2)20-15-9)7-22-8-13(17)16-3-4-21-6-11(16)5-14(18)19/h11H,3-8H2,1-2H3,(H,18,19)
InChIKeyQXABOGRCXUQBKV-UHFFFAOYSA-N
XLogP1.94
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171338
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210763
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119434415
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
CID 66061341
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid (CID 119210069) is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid is Cc1noc(C)c1CSCC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QXABOGRCXUQBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-9-12(10(2)20-15-9)7-22-8-13(17)16-3-4-21-6-11(16)5-14(18)19/h11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 344.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).