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

C13H21N3S — CID 66210037

IUPAC5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole
SMILESCCC1C2CNCC2CN1Cc1scnc1C
InChIInChI=1S/C13H21N3S/c1-3-12-11-5-14-4-10(11)6-16(12)7-13-9(2)15-8-17-13/h8,10-12,14H,3-7H2,1-2H3
InChIKeyXNSTZKFBPHSXBJ-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.88
Rot. Bonds3

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

5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole (PubChem CID 66210037) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole
PubChem CID66210037
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole
SMILESCCC1C2CNCC2CN1Cc1scnc1C
InChIInChI=1S/C13H21N3S/c1-3-12-11-5-14-4-10(11)6-16(12)7-13-9(2)15-8-17-13/h8,10-12,14H,3-7H2,1-2H3
InChIKeyXNSTZKFBPHSXBJ-UHFFFAOYSA-N
XLogP1.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-methyl-5-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-thiazole
CID 66213409
5-[(4-bromophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209462
4-ethyl-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208758
5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79255205
4-ethyl-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209069
8-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]quinoline
CID 66209459
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine
CID 66209525
5-[(3-ethyl-1,4-diazaspiro[5.5]undecan-4-yl)methyl]-4-methyl-1,3-thiazole
CID 64940035
4-ethyl-5-[(6-methoxy-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208355
5-[(2,5-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209343
5-[(2-ethyl-5-phenylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 64940036
5-(3,6-dimethylpyrazin-2-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210120

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole (CID 66210037) is 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole is CCC1C2CNCC2CN1Cc1scnc1C.
What is the InChIKey of 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole?
The InChIKey is XNSTZKFBPHSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-12-11-5-14-4-10(11)6-16(12)7-13-9(2)15-8-17-13/h8,10-12,14H,3-7H2,1-2H3.
What are the key properties of 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole?
5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole has a molecular weight of 251.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 66210037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).