N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide

C21H22N6O2S — CID 46978343

IUPACN-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide
SMILESCCn1nc(C(C)C(=O)Nc2nc(-c3cnn(C)c3C)cs2)c2ccccc2c1=O
InChIInChI=1S/C21H22N6O2S/c1-5-27-20(29)15-9-7-6-8-14(15)18(25-27)12(2)19(28)24-21-23-17(11-30-21)16-10-22-26(4)13(16)3/h6-12H,5H2,1-4H3,(H,23,24,28)
InChIKeyUULLANKCSIIGLI-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.32
Rot. Bonds5

About N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide

N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide (PubChem CID 46978343) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide
PubChem CID46978343
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide
SMILESCCn1nc(C(C)C(=O)Nc2nc(-c3cnn(C)c3C)cs2)c2ccccc2c1=O
InChIInChI=1S/C21H22N6O2S/c1-5-27-20(29)15-9-7-6-8-14(15)18(25-27)12(2)19(28)24-21-23-17(11-30-21)16-10-22-26(4)13(16)3/h6-12H,5H2,1-4H3,(H,23,24,28)
InChIKeyUULLANKCSIIGLI-UHFFFAOYSA-N
XLogP3.32
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506329
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4784781
(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 6944485
2-[5-[[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482663
N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 46971588
2-[2-[[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485698
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pentanamide
CID 51593987
N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092784
N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-imidazol-1-ylacetamide
CID 46969511
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493807
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19469862
2-acetamido-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
CID 71904435

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide?
The IUPAC name of N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide (CID 46978343) is N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide.
What is the SMILES notation for N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide?
The canonical SMILES for N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide is CCn1nc(C(C)C(=O)Nc2nc(-c3cnn(C)c3C)cs2)c2ccccc2c1=O.
What is the InChIKey of N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide?
The InChIKey is UULLANKCSIIGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-5-27-20(29)15-9-7-6-8-14(15)18(25-27)12(2)19(28)24-21-23-17(11-30-21)16-10-22-26(4)13(16)3/h6-12H,5H2,1-4H3,(H,23,24,28).
What are the key properties of N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide?
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide has a molecular weight of 422.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)propanamide is sourced from PubChem (CID 46978343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).