methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C22H27N3O4S — CID 71709946

IUPACmethyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(CC(C)C)N2Cc3ccccc3C2=O)sc1C(C)C
InChIInChI=1S/C22H27N3O4S/c1-12(2)10-16(25-11-14-8-6-7-9-15(14)20(25)27)19(26)24-22-23-17(21(28)29-5)18(30-22)13(3)4/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,24,26)
InChIKeyGOEVQLKEXGPCGY-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.06
Rot. Bonds7

About methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71709946) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71709946
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(CC(C)C)N2Cc3ccccc3C2=O)sc1C(C)C
InChIInChI=1S/C22H27N3O4S/c1-12(2)10-16(25-11-14-8-6-7-9-15(14)20(25)27)19(26)24-22-23-17(21(28)29-5)18(30-22)13(3)4/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,24,26)
InChIKeyGOEVQLKEXGPCGY-UHFFFAOYSA-N
XLogP4.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71709946) is methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C(CC(C)C)N2Cc3ccccc3C2=O)sc1C(C)C.
What is the InChIKey of methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is GOEVQLKEXGPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-12(2)10-16(25-11-14-8-6-7-9-15(14)20(25)27)19(26)24-22-23-17(21(28)29-5)18(30-22)13(3)4/h6-9,12-13,16H,10-11H2,1-5H3,(H,23,24,26).
What are the key properties of methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71709946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).