(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C14H17ClN4O2S — CID 154922223

IUPAC(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCl.O=C1C[C@H]2NCC[C@H]2N1Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C14H16N4O2S.ClH/c19-14-7-10-11(3-4-15-10)18(14)8-13-16-12(17-20-13)6-9-2-1-5-21-9;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11-;/m1./s1
InChIKeyDMGIMGOKOOYBAZ-NDXYWBNTSA-N
MW340.84 g/mol
LogP1.61
Rot. Bonds4

About (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 154922223) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID154922223
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCl.O=C1C[C@H]2NCC[C@H]2N1Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C14H16N4O2S.ClH/c19-14-7-10-11(3-4-15-10)18(14)8-13-16-12(17-20-13)6-9-2-1-5-21-9;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11-;/m1./s1
InChIKeyDMGIMGOKOOYBAZ-NDXYWBNTSA-N
XLogP1.61
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Related Compounds

5-[(2R)-azetidin-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
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CID 62502682
5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 50953797
2-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine;hydrochloride
CID 119948005
3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518899
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55201047
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55200857
N-methyl-2-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483367
4-[1-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]imidazol-2-yl]pyridin-2-amine
CID 146040951

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 154922223) is (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is Cl.O=C1C[C@H]2NCC[C@H]2N1Cc1nc(Cc2cccs2)no1.
What is the InChIKey of (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is DMGIMGOKOOYBAZ-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H16N4O2S.ClH/c19-14-7-10-11(3-4-15-10)18(14)8-13-16-12(17-20-13)6-9-2-1-5-21-9;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11-;/m1./s1.
What are the key properties of (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 340.84 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 154922223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).