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

C17H18N2OS — CID 115562425

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC3CCCC3C2)nc1-c1ccccc1
InChIInChI=1S/C17H18N2OS/c20-11-15-16(12-5-2-1-3-6-12)18-17(21-15)19-9-13-7-4-8-14(13)10-19/h1-3,5-6,11,13-14H,4,7-10H2
InChIKeyAUNSYJIBHWSONZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.86
Rot. Bonds3

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde (PubChem CID 115562425) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
PubChem CID115562425
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC3CCCC3C2)nc1-c1ccccc1
InChIInChI=1S/C17H18N2OS/c20-11-15-16(12-5-2-1-3-6-12)18-17(21-15)19-9-13-7-4-8-14(13)10-19/h1-3,5-6,11,13-14H,4,7-10H2
InChIKeyAUNSYJIBHWSONZ-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde (CID 115562425) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CC3CCCC3C2)nc1-c1ccccc1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is AUNSYJIBHWSONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-11-15-16(12-5-2-1-3-6-12)18-17(21-15)19-9-13-7-4-8-14(13)10-19/h1-3,5-6,11,13-14H,4,7-10H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 298.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115562425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).