[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

C25H24N4O4S — CID 55305693

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O4S/c1-5-28-23(31)21-9-7-6-8-20(21)22(27-28)24(32)33-13-18-14-34-25(26-18)29(17(4)30)19-11-10-15(2)16(3)12-19/h6-12,14H,5,13H2,1-4H3
InChIKeyBKHRIDVMMINKCF-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.53
Rot. Bonds6

About [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 55305693) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID55305693
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)c2ccccc2c1=O
InChIInChI=1S/C25H24N4O4S/c1-5-28-23(31)21-9-7-6-8-20(21)22(27-28)24(32)33-13-18-14-34-25(26-18)29(17(4)30)19-11-10-15(2)16(3)12-19/h6-12,14H,5,13H2,1-4H3
InChIKeyBKHRIDVMMINKCF-UHFFFAOYSA-N
XLogP4.53
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55998379
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314856
N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4859048
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 55306608
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 55305693) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)c2ccccc2c1=O.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BKHRIDVMMINKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-5-28-23(31)21-9-7-6-8-20(21)22(27-28)24(32)33-13-18-14-34-25(26-18)29(17(4)30)19-11-10-15(2)16(3)12-19/h6-12,14H,5,13H2,1-4H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55305693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).