ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C22H22N6O3S2 — CID 646149

IUPACethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
InChIInChI=1S/C22H22N6O3S2/c1-4-31-19(30)10-15-11-33-22(23-15)24-18(29)12-32-21-17-8-6-5-7-16(17)20(25-26-21)28-14(3)9-13(2)27-28/h5-9,11H,4,10,12H2,1-3H3,(H,23,24,29)
InChIKeyKIZUKEYAUKXKNE-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.73
Rot. Bonds8

About ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 646149) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID646149
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
InChIInChI=1S/C22H22N6O3S2/c1-4-31-19(30)10-15-11-33-22(23-15)24-18(29)12-32-21-17-8-6-5-7-16(17)20(25-26-21)28-14(3)9-13(2)27-28/h5-9,11H,4,10,12H2,1-3H3,(H,23,24,29)
InChIKeyKIZUKEYAUKXKNE-UHFFFAOYSA-N
XLogP3.73
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-N-(4-fluorophenyl)acetamide
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ethyl 2-[2-[[2-(6-phenylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
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CID 6463655
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 646149) is ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KIZUKEYAUKXKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-4-31-19(30)10-15-11-33-22(23-15)24-18(29)12-32-21-17-8-6-5-7-16(17)20(25-26-21)28-14(3)9-13(2)27-28/h5-9,11H,4,10,12H2,1-3H3,(H,23,24,29).
What are the key properties of ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 482.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 646149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).