[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C34H27N3O4S — CID 23860376

IUPAC[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C34H27N3O4S/c1-3-28(31(38)36-34-35-27(20-42-34)24-18-17-21-11-7-8-14-23(21)19-24)41-33(40)30-29(22-12-5-4-6-13-22)25-15-9-10-16-26(25)32(39)37(30)2/h4-20,28H,3H2,1-2H3,(H,35,36,38)
InChIKeyQLKNOPPIIHFDQX-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.06
Rot. Bonds7

About [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23860376) has the molecular formula C34H27N3O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23860376
Molecular FormulaC34H27N3O4S
Molecular Weight573.67 g/mol
Exact Mass573.17
IUPAC Name[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C34H27N3O4S/c1-3-28(31(38)36-34-35-27(20-42-34)24-18-17-21-11-7-8-14-23(21)19-24)41-33(40)30-29(22-12-5-4-6-13-22)25-15-9-10-16-26(25)32(39)37(30)2/h4-20,28H,3H2,1-2H3,(H,35,36,38)
InChIKeyQLKNOPPIIHFDQX-UHFFFAOYSA-N
XLogP7.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate 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

[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944039
(2S)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-phenoxybutanamide
CID 40538671
3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
CID 23888274
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23888270
2-ethyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)butanamide
CID 110441776
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23972270
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 5174437
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)acetamide
CID 27845298
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 3120660

Frequently Asked Questions

What is the IUPAC name of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23860376) is [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is QLKNOPPIIHFDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O4S/c1-3-28(31(38)36-34-35-27(20-42-34)24-18-17-21-11-7-8-14-23(21)19-24)41-33(40)30-29(22-12-5-4-6-13-22)25-15-9-10-16-26(25)32(39)37(30)2/h4-20,28H,3H2,1-2H3,(H,35,36,38).
What are the key properties of [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23860376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).