methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate

C20H22N4O5S — CID 75396955

IUPACmethyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cnc(-c2cnn(C)c2)s1)c1ccc(OC)cc1OC
InChIInChI=1S/C20H22N4O5S/c1-24-11-12(9-22-24)20-21-10-17(30-20)19(26)23-15(8-18(25)29-4)14-6-5-13(27-2)7-16(14)28-3/h5-7,9-11,15H,8H2,1-4H3,(H,23,26)
InChIKeyYUNAZDNCUCMOGG-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.60
Rot. Bonds8

About methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate

methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 75396955) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
PubChem CID75396955
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namemethyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cnc(-c2cnn(C)c2)s1)c1ccc(OC)cc1OC
InChIInChI=1S/C20H22N4O5S/c1-24-11-12(9-22-24)20-21-10-17(30-20)19(26)23-15(8-18(25)29-4)14-6-5-13(27-2)7-16(14)28-3/h5-7,9-11,15H,8H2,1-4H3,(H,23,26)
InChIKeyYUNAZDNCUCMOGG-UHFFFAOYSA-N
XLogP2.60
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate (CID 75396955) is methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cnc(-c2cnn(C)c2)s1)c1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
The InChIKey is YUNAZDNCUCMOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-24-11-12(9-22-24)20-21-10-17(30-20)19(26)23-15(8-18(25)29-4)14-6-5-13(27-2)7-16(14)28-3/h5-7,9-11,15H,8H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate?
methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 430.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 75396955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).