ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate

C22H24N4O3S2 — CID 46305259

IUPACethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)n1
InChIInChI=1S/C22H24N4O3S2/c1-4-18(21(28)26-22-25-16(13-30-22)11-20(27)29-5-2)31-19-12-17(23-14(3)24-19)15-9-7-6-8-10-15/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,25,26,28)
InChIKeyFTCQTZBDGCEEJG-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.52
Rot. Bonds9

About ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 46305259) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID46305259
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Nameethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)n1
InChIInChI=1S/C22H24N4O3S2/c1-4-18(21(28)26-22-25-16(13-30-22)11-20(27)29-5-2)31-19-12-17(23-14(3)24-19)15-9-7-6-8-10-15/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,25,26,28)
InChIKeyFTCQTZBDGCEEJG-UHFFFAOYSA-N
XLogP4.52
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
ethyl 2-[2-[2-(6-methylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304781
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 18912306
ethyl 2-[2-[[2-(6-phenylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7672383
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (CID 46305259) is ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cc(-c3ccccc3)nc(C)n2)n1.
What is the InChIKey of ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FTCQTZBDGCEEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-4-18(21(28)26-22-25-16(13-30-22)11-20(27)29-5-2)31-19-12-17(23-14(3)24-19)15-9-7-6-8-10-15/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,25,26,28).
What are the key properties of ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 456.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 46305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).