methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C18H21N5O3S — CID 38158942

IUPACmethyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCc3c(C)nn(C)c3C)n2)c[nH]1
InChIInChI=1S/C18H21N5O3S/c1-10-13(11(2)23(3)22-10)5-6-16(24)21-18-20-15(9-27-18)12-7-14(19-8-12)17(25)26-4/h7-9,19H,5-6H2,1-4H3,(H,20,21,24)
InChIKeySUHYVJBAZJBJDE-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.85
Rot. Bonds6

About methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 38158942) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID38158942
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Namemethyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)CCc3c(C)nn(C)c3C)n2)c[nH]1
InChIInChI=1S/C18H21N5O3S/c1-10-13(11(2)23(3)22-10)5-6-16(24)21-18-20-15(9-27-18)12-7-14(19-8-12)17(25)26-4/h7-9,19H,5-6H2,1-4H3,(H,20,21,24)
InChIKeySUHYVJBAZJBJDE-UHFFFAOYSA-N
XLogP2.85
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38153821
methyl 4-[2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846055
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702153
methyl 4-[2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55530956
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
methyl 4-[2-[(2-pyrrolidin-2-ylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702186
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55548975
methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86921263
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55759029
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 38158942) is methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)CCc3c(C)nn(C)c3C)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is SUHYVJBAZJBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-10-13(11(2)23(3)22-10)5-6-16(24)21-18-20-15(9-27-18)12-7-14(19-8-12)17(25)26-4/h7-9,19H,5-6H2,1-4H3,(H,20,21,24).
What are the key properties of methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 38158942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).