methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

C23H28N4O4S — CID 71702426

IUPACmethyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)sc1CC(C)C
InChIInChI=1S/C23H28N4O4S/c1-13(2)10-18-20(22(30)31-5)25-23(32-18)24-19(28)11-17-15-8-6-7-9-16(15)21(29)27(26-17)12-14(3)4/h6-9,13-14H,10-12H2,1-5H3,(H,24,25,28)
InChIKeyPAUMEEWREOTHKG-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.68
Rot. Bonds8

About methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71702426) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71702426
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Namemethyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)sc1CC(C)C
InChIInChI=1S/C23H28N4O4S/c1-13(2)10-18-20(22(30)31-5)25-23(32-18)24-19(28)11-17-15-8-6-7-9-16(15)21(29)27(26-17)12-14(3)4/h6-9,13-14H,10-12H2,1-5H3,(H,24,25,28)
InChIKeyPAUMEEWREOTHKG-UHFFFAOYSA-N
XLogP3.68
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 4-methyl-2-{[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]amino}-1,3-thiazole-5-carboxylate
CID 27846150
Ethyl 4-methyl-2-[3-[(2-methylbenzoyl)amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 26705979
Ethyl 2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 72191702
2-[[2-(3-Methyl-4-oxophthalazin-1-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 72191706
Methyl 2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178255748
Methyl 2-[[2-(5-methyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178293003
Methyl 5-benzyl-2-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 178293342
methyl 2-[[2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178319588
Methyl 2-[[2-(6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178320357
Methyl 2-[[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 178322883
methyl 5-isopropyl-2-(2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinolin]-4'-ylcarboxamido)thiazole-4-carboxylate
CID 71709271
Methyl 2-[2-(3-oxo-2,3,5,6,7,8-hexahydrocinnolin-2-YL)acetamido]-5-phenyl-1,3-thiazole-4-carboxylate
CID 75466093

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71702426) is methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)sc1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is PAUMEEWREOTHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-13(2)10-18-20(22(30)31-5)25-23(32-18)24-19(28)11-17-15-8-6-7-9-16(15)21(29)27(26-17)12-14(3)4/h6-9,13-14H,10-12H2,1-5H3,(H,24,25,28).
What are the key properties of methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-[[2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71702426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).