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

C15H17N3S — CID 57467077

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1
InChIInChI=1S/C15H17N3S/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18/h1-5,8,12-13,16H,6-7,9-10H2
InChIKeyQPJVVOFNQKYBGV-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.47
Rot. Bonds2

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

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole (PubChem CID 57467077) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
PubChem CID57467077
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1
InChIInChI=1S/C15H17N3S/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18/h1-5,8,12-13,16H,6-7,9-10H2
InChIKeyQPJVVOFNQKYBGV-UHFFFAOYSA-N
XLogP2.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole (CID 57467077) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole is c1ccc(-c2ncc(N3CC4CNCC4C3)s2)cc1.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The InChIKey is QPJVVOFNQKYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-4-11(5-3-1)15-17-8-14(19-15)18-9-12-6-16-7-13(12)10-18/h1-5,8,12-13,16H,6-7,9-10H2.
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole has a molecular weight of 271.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole is sourced from PubChem (CID 57467077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).