2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde

C16H18N2OS — CID 62765585

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCc3ccccc3C2)sc1C=O
InChIInChI=1S/C16H18N2OS/c1-2-5-14-15(11-19)20-16(17-14)18-9-8-12-6-3-4-7-13(12)10-18/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyFIBULHGBWIOXCT-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.47
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde (PubChem CID 62765585) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
PubChem CID62765585
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCc3ccccc3C2)sc1C=O
InChIInChI=1S/C16H18N2OS/c1-2-5-14-15(11-19)20-16(17-14)18-9-8-12-6-3-4-7-13(12)10-18/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyFIBULHGBWIOXCT-UHFFFAOYSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.47
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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde (CID 62765585) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde is CCCc1nc(N2CCc3ccccc3C2)sc1C=O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is FIBULHGBWIOXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-5-14-15(11-19)20-16(17-14)18-9-8-12-6-3-4-7-13(12)10-18/h3-4,6-7,11H,2,5,8-10H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 286.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-propyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).