4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole

C16H21N3OS — CID 66244635

IUPAC4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCC1(C)C2CNCC2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-16(2)13-7-17-6-11(13)8-19(16)9-12-10-20-15(18-12)14-4-3-5-21-14/h3-5,10-11,13,17H,6-9H2,1-2H3
InChIKeyHXMBKNSKSMJBIH-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.83
Rot. Bonds3

About 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole

4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 66244635) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID66244635
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESCC1(C)C2CNCC2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-16(2)13-7-17-6-11(13)8-19(16)9-12-10-20-15(18-12)14-4-3-5-21-14/h3-5,10-11,13,17H,6-9H2,1-2H3
InChIKeyHXMBKNSKSMJBIH-UHFFFAOYSA-N
XLogP2.83
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole (CID 66244635) is 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole is CC1(C)C2CNCC2CN1Cc1coc(-c2cccs2)n1.
What is the InChIKey of 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is HXMBKNSKSMJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2)13-7-17-6-11(13)8-19(16)9-12-10-20-15(18-12)14-4-3-5-21-14/h3-5,10-11,13,17H,6-9H2,1-2H3.
What are the key properties of 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 303.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 66244635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).