2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde

C16H24N2OS — CID 102728705

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1C=O
InChIInChI=1S/C16H24N2OS/c1-2-6-13-15(11-19)20-16(17-13)18-10-5-8-12-7-3-4-9-14(12)18/h11-12,14H,2-10H2,1H3/t12-,14-/m1/s1
InChIKeyDSLVTSJWOYNYLD-TZMCWYRMSA-N
MW292.45 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde (PubChem CID 102728705) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
PubChem CID102728705
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
SMILESCCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1C=O
InChIInChI=1S/C16H24N2OS/c1-2-6-13-15(11-19)20-16(17-13)18-10-5-8-12-7-3-4-9-14(12)18/h11-12,14H,2-10H2,1H3/t12-,14-/m1/s1
InChIKeyDSLVTSJWOYNYLD-TZMCWYRMSA-N
XLogP4.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 65322070
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazol-5-yl]methanamine
CID 102728727
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 65322355
4-ethyl-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766614
2-(azocan-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62766450
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62764948
4-propyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766111
4-(methoxymethyl)-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107508919
2-(4-tert-butylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63514260
2-[4-(methoxymethyl)piperidin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63979718
N-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]ethanamine
CID 79382698
2-methyl-4-propyl-1,3-thiazole-5-carbaldehyde
CID 118654121

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde (CID 102728705) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde is CCCc1nc(N2CCC[C@H]3CCCC[C@H]32)sc1C=O.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is DSLVTSJWOYNYLD-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-6-13-15(11-19)20-16(17-13)18-10-5-8-12-7-3-4-9-14(12)18/h11-12,14H,2-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 292.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 102728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).