[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C28H39N3O2S — CID 141412752

IUPAC[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCCCCc1ccc(N2CCC(c3nc(C(=O)N4CCC(O)C5CCCCC54)cs3)CC2)cc1
InChIInChI=1S/C28H39N3O2S/c1-2-3-6-20-9-11-22(12-10-20)30-16-13-21(14-17-30)27-29-24(19-34-27)28(33)31-18-15-26(32)23-7-4-5-8-25(23)31/h9-12,19,21,23,25-26,32H,2-8,13-18H2,1H3
InChIKeyQZCBADJDSUXMLF-UHFFFAOYSA-N
MW481.71 g/mol
LogP5.64
Rot. Bonds6

About [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 141412752) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID141412752
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC Name[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCCCCc1ccc(N2CCC(c3nc(C(=O)N4CCC(O)C5CCCCC54)cs3)CC2)cc1
InChIInChI=1S/C28H39N3O2S/c1-2-3-6-20-9-11-22(12-10-20)30-16-13-21(14-17-30)27-29-24(19-34-27)28(33)31-18-15-26(32)23-7-4-5-8-25(23)31/h9-12,19,21,23,25-26,32H,2-8,13-18H2,1H3
InChIKeyQZCBADJDSUXMLF-UHFFFAOYSA-N
XLogP5.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone 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 [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 141412752) is [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is CCCCc1ccc(N2CCC(c3nc(C(=O)N4CCC(O)C5CCCCC54)cs3)CC2)cc1.
What is the InChIKey of [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is QZCBADJDSUXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-2-3-6-20-9-11-22(12-10-20)30-16-13-21(14-17-30)27-29-24(19-34-27)28(33)31-18-15-26(32)23-7-4-5-8-25(23)31/h9-12,19,21,23,25-26,32H,2-8,13-18H2,1H3.
What are the key properties of [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
[2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 481.71 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-butylphenyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 141412752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).