2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole

C25H29N3S — CID 121342738

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole
SMILESCC(c1ccc(N2CCCCC2)cc1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C25H29N3S/c1-19(20-9-11-23(12-10-20)27-14-5-2-6-15-27)24-17-26-25(29-24)28-16-13-21-7-3-4-8-22(21)18-28/h3-4,7-12,17,19H,2,5-6,13-16,18H2,1H3
InChIKeyFMKCKSNHVKHMFU-UHFFFAOYSA-N
MW403.60 g/mol
LogP5.85
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole (PubChem CID 121342738) has the molecular formula C25H29N3S and a molecular weight of 403.60 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole
PubChem CID121342738
Molecular FormulaC25H29N3S
Molecular Weight403.60 g/mol
Exact Mass403.21
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole
SMILESCC(c1ccc(N2CCCCC2)cc1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C25H29N3S/c1-19(20-9-11-23(12-10-20)27-14-5-2-6-15-27)24-17-26-25(29-24)28-16-13-21-7-3-4-8-22(21)18-28/h3-4,7-12,17,19H,2,5-6,13-16,18H2,1H3
InChIKeyFMKCKSNHVKHMFU-UHFFFAOYSA-N
XLogP5.85
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-{2-[benzyl(methyl)amino]ethyl}phenyl)-5-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 72201050
N-(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)-1,3-Thiazol-2-Amine
CID 119057482
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]pyrrolidin-3-amine
CID 137657149
N-benzyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 54581035
N-benzyl-5-(2-fluoro-3-pyridinyl)-N-phenyl-1,3-thiazol-2-amine
CID 54581036
N-benzyl-5-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54585934
5-[3-(2-propan-2-ylphenyl)-4-pyridinyl]-N-propyl-1,3-thiazol-2-amine
CID 117918940
N-(4-(2-(benzyl(methyl)amino)ethyl)phenyl)-5-(pyridin-3-yl)thiazol-2-amine hydrobromide
CID 72736243
N-benzyl-5-(2-methylphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54584976
N-benzyl-5-(4-methylphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 54584977
US10766864, Example 46
CID 122690062
US11459321, Example 35
CID 138571194

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole (CID 121342738) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole is CC(c1ccc(N2CCCCC2)cc1)c1cnc(N2CCc3ccccc3C2)s1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole?
The InChIKey is FMKCKSNHVKHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3S/c1-19(20-9-11-23(12-10-20)27-14-5-2-6-15-27)24-17-26-25(29-24)28-16-13-21-7-3-4-8-22(21)18-28/h3-4,7-12,17,19H,2,5-6,13-16,18H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole has a molecular weight of 403.60 g/mol, XLogP of 5.85, 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)-5-[1-(4-piperidin-1-ylphenyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 121342738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).