2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate

C22H22N4O4S — CID 176676284

IUPAC2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(2)12-30-19(27)11-24-20(28)15-6-8-16(9-7-15)21(29)26-22-25-18(13-31-22)17-5-3-4-10-23-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyCJHZUOCLPNWXLR-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.39
Rot. Bonds8

About 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate

2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate (PubChem CID 176676284) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate
PubChem CID176676284
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(2)12-30-19(27)11-24-20(28)15-6-8-16(9-7-15)21(29)26-22-25-18(13-31-22)17-5-3-4-10-23-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyCJHZUOCLPNWXLR-UHFFFAOYSA-N
XLogP3.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate with MolForge

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Related Compounds

4-benzyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4646220
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
4-(2-methylpropoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 108742096
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
4-[(4-methoxyphenyl)methylsulfonyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 160741102
4-(1,3-dioxoisoindol-2-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 108766703
3-[2-(dimethylamino)-2-oxoethoxy]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 87000563
molecular hydrogen;1-N-[2-oxo-2-(5-tetracyclo[3.3.1.01,3.07,9]nonanylamino)ethyl]-4-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 176676348
4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132
4-[benzyl(ethyl)sulfamoyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4155724
1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 176859767
4-[(4-methoxyphenyl)-methylsulfamoyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 46912779

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate (CID 176676284) is 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate is CC(C)COC(=O)CNC(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1.
What is the InChIKey of 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate?
The InChIKey is CJHZUOCLPNWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(2)12-30-19(27)11-24-20(28)15-6-8-16(9-7-15)21(29)26-22-25-18(13-31-22)17-5-3-4-10-23-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate?
2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate has a molecular weight of 438.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]acetate is sourced from PubChem (CID 176676284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).