methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate

C17H18N4O2S — CID 75380538

IUPACmethyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2csc(-c3cnn(C)c3)n2)c(C)c1
InChIInChI=1S/C17H18N4O2S/c1-11-6-12(17(22)23-3)4-5-15(11)18-8-14-10-24-16(20-14)13-7-19-21(2)9-13/h4-7,9-10,18H,8H2,1-3H3
InChIKeyDBXHFVXEDJMTRW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate

methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate (PubChem CID 75380538) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
PubChem CID75380538
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2csc(-c3cnn(C)c3)n2)c(C)c1
InChIInChI=1S/C17H18N4O2S/c1-11-6-12(17(22)23-3)4-5-15(11)18-8-14-10-24-16(20-14)13-7-19-21(2)9-13/h4-7,9-10,18H,8H2,1-3H3
InChIKeyDBXHFVXEDJMTRW-UHFFFAOYSA-N
XLogP3.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate with MolForge

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Related Compounds

methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
methyl 3-methyl-4-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 36934193
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 3-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62748228
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55818192

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate (CID 75380538) is methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate is COC(=O)c1ccc(NCc2csc(-c3cnn(C)c3)n2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate?
The InChIKey is DBXHFVXEDJMTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-6-12(17(22)23-3)4-5-15(11)18-8-14-10-24-16(20-14)13-7-19-21(2)9-13/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate?
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate is sourced from PubChem (CID 75380538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).