N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C24H25N3O2S — CID 86938825

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H25N3O2S/c1-17-22(30-24(26-17)19-9-3-2-4-10-19)23(29)25-14-7-12-21(28)27-15-13-18-8-5-6-11-20(18)16-27/h2-6,8-11H,7,12-16H2,1H3,(H,25,29)
InChIKeyVJUAKJAGEHTBKT-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.21
Rot. Bonds6

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 86938825) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID86938825
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H25N3O2S/c1-17-22(30-24(26-17)19-9-3-2-4-10-19)23(29)25-14-7-12-21(28)27-15-13-18-8-5-6-11-20(18)16-27/h2-6,8-11H,7,12-16H2,1H3,(H,25,29)
InChIKeyVJUAKJAGEHTBKT-UHFFFAOYSA-N
XLogP4.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide 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-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110356793
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 86938826
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 86938583
3,4-dihydro-1H-isoquinolin-2-yl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 30134172
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)methanone
CID 110648378
4-methyl-N-[3-(N-methylanilino)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 27746890
2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938752
4-methyl-N-[3-(2-methylpropoxy)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 18276457
N-[2-(2-hydroxyphenyl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110427150
4-methyl-2-(4-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 59338114
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 86938825) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is VJUAKJAGEHTBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-22(30-24(26-17)19-9-3-2-4-10-19)23(29)25-14-7-12-21(28)27-15-13-18-8-5-6-11-20(18)16-27/h2-6,8-11H,7,12-16H2,1H3,(H,25,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86938825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).