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

C13H21N3S — CID 66213330

IUPAC5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(C(C)N2CC3CNCC3C2)s1
InChIInChI=1S/C13H21N3S/c1-8-13(17-10(3)15-8)9(2)16-6-11-4-14-5-12(11)7-16/h9,11-12,14H,4-7H2,1-3H3
InChIKeyPZUNPOVHKHCQND-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.97
Rot. Bonds2

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

5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole (PubChem CID 66213330) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole
PubChem CID66213330
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(C(C)N2CC3CNCC3C2)s1
InChIInChI=1S/C13H21N3S/c1-8-13(17-10(3)15-8)9(2)16-6-11-4-14-5-12(11)7-16/h9,11-12,14H,4-7H2,1-3H3
InChIKeyPZUNPOVHKHCQND-UHFFFAOYSA-N
XLogP1.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole 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 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole (CID 66213330) is 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(C(C)N2CC3CNCC3C2)s1.
What is the InChIKey of 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is PZUNPOVHKHCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-8-13(17-10(3)15-8)9(2)16-6-11-4-14-5-12(11)7-16/h9,11-12,14H,4-7H2,1-3H3.
What are the key properties of 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole?
5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 251.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 66213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).