2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid

C14H19N3O4S — CID 97233991

IUPAC2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CSCCN1C(=O)CCc1nc(C2CC2)no1
InChIInChI=1S/C14H19N3O4S/c18-12(17-5-6-22-8-10(17)7-13(19)20)4-3-11-15-14(16-21-11)9-1-2-9/h9-10H,1-8H2,(H,19,20)/t10-/m1/s1
InChIKeyOMINAOJGFPWHHD-SNVBAGLBSA-N
MW325.39 g/mol
LogP1.30
Rot. Bonds6

About 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 97233991) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID97233991
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CSCCN1C(=O)CCc1nc(C2CC2)no1
InChIInChI=1S/C14H19N3O4S/c18-12(17-5-6-22-8-10(17)7-13(19)20)4-3-11-15-14(16-21-11)9-1-2-9/h9-10H,1-8H2,(H,19,20)/t10-/m1/s1
InChIKeyOMINAOJGFPWHHD-SNVBAGLBSA-N
XLogP1.30
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 97233991) is 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)C[C@@H]1CSCCN1C(=O)CCc1nc(C2CC2)no1.
What is the InChIKey of 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OMINAOJGFPWHHD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O4S/c18-12(17-5-6-22-8-10(17)7-13(19)20)4-3-11-15-14(16-21-11)9-1-2-9/h9-10H,1-8H2,(H,19,20)/t10-/m1/s1.
What are the key properties of 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 97233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).