2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C23H27N3O5S — CID 3349096

IUPAC2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc1C(=O)OCC(C)C
InChIInChI=1S/C23H27N3O5S/c1-14(2)13-31-22(30)19-15(3)24-23(32-19)25-18(27)11-5-4-8-12-26-20(28)16-9-6-7-10-17(16)21(26)29/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,24,25,27)
InChIKeySRLHOFVSUDLNPG-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.06
Rot. Bonds10

About 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3349096) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3349096
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc1C(=O)OCC(C)C
InChIInChI=1S/C23H27N3O5S/c1-14(2)13-31-22(30)19-15(3)24-23(32-19)25-18(27)11-5-4-8-12-26-20(28)16-9-6-7-10-17(16)21(26)29/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,24,25,27)
InChIKeySRLHOFVSUDLNPG-UHFFFAOYSA-N
XLogP4.06
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-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-methylpropyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84572830
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131
2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
CID 82363233
2-methylpropyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84571976
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23410765
2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4501714
2-methylpropyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 108784887
7-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)heptanamide
CID 3148603
4-(1,3-dioxoisoindol-2-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19219149
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19228364

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3349096) is 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SRLHOFVSUDLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14(2)13-31-22(30)19-15(3)24-23(32-19)25-18(27)11-5-4-8-12-26-20(28)16-9-6-7-10-17(16)21(26)29/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,24,25,27).
What are the key properties of 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3349096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).