N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C25H29N3OS2 — CID 33166450

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCC(C)(C)N3CCc4ccccc4C3)cc2)cs1
InChIInChI=1S/C25H29N3OS2/c1-18-27-22(15-30-18)16-31-23-10-8-20(9-11-23)24(29)26-17-25(2,3)28-13-12-19-6-4-5-7-21(19)14-28/h4-11,15H,12-14,16-17H2,1-3H3,(H,26,29)
InChIKeyUBZGKKRSCOILFC-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.31
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 33166450) has the molecular formula C25H29N3OS2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID33166450
Molecular FormulaC25H29N3OS2
Molecular Weight451.66 g/mol
Exact Mass451.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCC(C)(C)N3CCc4ccccc4C3)cc2)cs1
InChIInChI=1S/C25H29N3OS2/c1-18-27-22(15-30-18)16-31-23-10-8-20(9-11-23)24(29)26-17-25(2,3)28-13-12-19-6-4-5-7-21(19)14-28/h4-11,15H,12-14,16-17H2,1-3H3,(H,26,29)
InChIKeyUBZGKKRSCOILFC-UHFFFAOYSA-N
XLogP5.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide 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-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
2-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119850047
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55690485
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 39583642
[4-(4-chlorobenzoyl)piperazin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 46551500

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 33166450) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccc(C(=O)NCC(C)(C)N3CCc4ccccc4C3)cc2)cs1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is UBZGKKRSCOILFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS2/c1-18-27-22(15-30-18)16-31-23-10-8-20(9-11-23)24(29)26-17-25(2,3)28-13-12-19-6-4-5-7-21(19)14-28/h4-11,15H,12-14,16-17H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 451.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 33166450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).