1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide

C22H19N3O2S — CID 9022855

IUPAC1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3cc4ccccc4c(=O)[nH]3)n2)c(C)c1
InChIInChI=1S/C22H19N3O2S/c1-12-8-13(2)19(14(3)9-12)18-11-28-22(24-18)25-21(27)17-10-15-6-4-5-7-16(15)20(26)23-17/h4-11H,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyVFMDIQZDJHCIFW-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.83
Rot. Bonds3

About 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide (PubChem CID 9022855) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide
PubChem CID9022855
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3cc4ccccc4c(=O)[nH]3)n2)c(C)c1
InChIInChI=1S/C22H19N3O2S/c1-12-8-13(2)19(14(3)9-12)18-11-28-22(24-18)25-21(27)17-10-15-6-4-5-7-16(15)20(26)23-17/h4-11H,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyVFMDIQZDJHCIFW-UHFFFAOYSA-N
XLogP4.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1H-quinoline-4-carboxamide
CID 7901259
4-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4220609
N-(4-methyl-1,3-benzothiazol-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 9022865
4-acetamido-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide;molecular hydrogen
CID 144822338
5-methyl-3-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 2122558
1-ethyl-2,3-dioxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-4H-quinoxaline-6-carboxamide
CID 24568998
3,5-dimethyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 2649223
1-(2-chlorophenyl)-3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]urea
CID 121080465
N-[4-[2,6-dimethyl-4-[(4-methylphenyl)methyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 58442475
2,3,4-trimethoxy-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914262
3-(1H-indol-3-yl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7918438
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 21205014

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide (CID 9022855) is 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide is Cc1cc(C)c(-c2csc(NC(=O)c3cc4ccccc4c(=O)[nH]3)n2)c(C)c1.
What is the InChIKey of 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide?
The InChIKey is VFMDIQZDJHCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-12-8-13(2)19(14(3)9-12)18-11-28-22(24-18)25-21(27)17-10-15-6-4-5-7-16(15)20(26)23-17/h4-11H,1-3H3,(H,23,26)(H,24,25,27).
What are the key properties of 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 9022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).