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

C20H28N4OS — CID 42953880

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)NCC(C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N4OS/c1-13(2)17(24-10-9-15-7-5-6-8-16(15)12-24)11-22-19(25)18-14(3)23-26-20(18)21-4/h5-8,13,17,21H,9-12H2,1-4H3,(H,22,25)
InChIKeyHCYZHCDHJQYJSQ-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.31
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (PubChem CID 42953880) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
PubChem CID42953880
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
SMILESCNc1snc(C)c1C(=O)NCC(C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N4OS/c1-13(2)17(24-10-9-15-7-5-6-8-16(15)12-24)11-22-19(25)18-14(3)23-26-20(18)21-4/h5-8,13,17,21H,9-12H2,1-4H3,(H,22,25)
InChIKeyHCYZHCDHJQYJSQ-UHFFFAOYSA-N
XLogP3.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide 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 N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide (CID 42953880) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is CNc1snc(C)c1C(=O)NCC(C(C)C)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is HCYZHCDHJQYJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-13(2)17(24-10-9-15-7-5-6-8-16(15)12-24)11-22-19(25)18-14(3)23-26-20(18)21-4/h5-8,13,17,21H,9-12H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 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)-3-methylbutyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 42953880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).