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

C11H17N3S — CID 66211376

IUPAC2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CC2CNCC2C1
InChIInChI=1S/C11H17N3S/c1-8(11-13-2-3-15-11)14-6-9-4-12-5-10(9)7-14/h2-3,8-10,12H,4-7H2,1H3
InChIKeyGAEUGCKFGYARDS-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.36
Rot. Bonds2

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

2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole (PubChem CID 66211376) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole
PubChem CID66211376
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CC2CNCC2C1
InChIInChI=1S/C11H17N3S/c1-8(11-13-2-3-15-11)14-6-9-4-12-5-10(9)7-14/h2-3,8-10,12H,4-7H2,1H3
InChIKeyGAEUGCKFGYARDS-UHFFFAOYSA-N
XLogP1.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole (CID 66211376) is 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole is CC(c1nccs1)N1CC2CNCC2C1.
What is the InChIKey of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole?
The InChIKey is GAEUGCKFGYARDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(11-13-2-3-15-11)14-6-9-4-12-5-10(9)7-14/h2-3,8-10,12H,4-7H2,1H3.
What are the key properties of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole?
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole has a molecular weight of 223.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 66211376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).