3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

C14H18N4OS — CID 66208449

IUPAC3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC1C2CNCC2CN1Cc1noc(-c2ccsc2)n1
InChIInChI=1S/C14H18N4OS/c1-9-12-5-15-4-11(12)6-18(9)7-13-16-14(19-17-13)10-2-3-20-8-10/h2-3,8-9,11-12,15H,4-7H2,1H3
InChIKeyJNEHWWCENFZSCK-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.84
Rot. Bonds3

About 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 66208449) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID66208449
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC1C2CNCC2CN1Cc1noc(-c2ccsc2)n1
InChIInChI=1S/C14H18N4OS/c1-9-12-5-15-4-11(12)6-18(9)7-13-16-14(19-17-13)10-2-3-20-8-10/h2-3,8-9,11-12,15H,4-7H2,1H3
InChIKeyJNEHWWCENFZSCK-UHFFFAOYSA-N
XLogP1.84
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (CID 66208449) is 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is CC1C2CNCC2CN1Cc1noc(-c2ccsc2)n1.
What is the InChIKey of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is JNEHWWCENFZSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-12-5-15-4-11(12)6-18(9)7-13-16-14(19-17-13)10-2-3-20-8-10/h2-3,8-9,11-12,15H,4-7H2,1H3.
What are the key properties of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 290.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 66208449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).