2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid

C13H15N3O3S2 — CID 66443177

IUPAC2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C13H15N3O3S2/c17-12(18)5-10-8-21-4-2-16(10)6-11-14-13(15-19-11)9-1-3-20-7-9/h1,3,7,10H,2,4-6,8H2,(H,17,18)
InChIKeySMAXPPAOEJJJHG-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443177) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443177
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1nc(-c2ccsc2)no1
InChIInChI=1S/C13H15N3O3S2/c17-12(18)5-10-8-21-4-2-16(10)6-11-14-13(15-19-11)9-1-3-20-7-9/h1,3,7,10H,2,4-6,8H2,(H,17,18)
InChIKeySMAXPPAOEJJJHG-UHFFFAOYSA-N
XLogP2.19
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholin-3-yl]acetic acid
CID 66442973
3-methyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylic acid
CID 107072199
1-[(2R)-2-[(2S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95319673
1-thiomorpholin-4-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 56813515
N,N-dimethyl-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 71943818
methyl (2R)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-2-carboxylate
CID 79835245
(3aS,6aR)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680489
(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059910
4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole;hydrochloride
CID 119916365
2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanol
CID 47010444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid (CID 66443177) is 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1nc(-c2ccsc2)no1.
What is the InChIKey of 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is SMAXPPAOEJJJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c17-12(18)5-10-8-21-4-2-16(10)6-11-14-13(15-19-11)9-1-3-20-7-9/h1,3,7,10H,2,4-6,8H2,(H,17,18).
What are the key properties of 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 325.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).