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

C17H18N2O3S — CID 167917290

IUPACmethyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(C3CCN(C(C)=O)C3)n2)cc1
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-8-7-14(9-19)16-18-15(10-23-16)12-3-5-13(6-4-12)17(21)22-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyJXUMKZMGNQOXLJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.93
Rot. Bonds3

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

methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate (PubChem CID 167917290) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
PubChem CID167917290
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(C3CCN(C(C)=O)C3)n2)cc1
InChIInChI=1S/C17H18N2O3S/c1-11(20)19-8-7-14(9-19)16-18-15(10-23-16)12-3-5-13(6-4-12)17(21)22-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyJXUMKZMGNQOXLJ-UHFFFAOYSA-N
XLogP2.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53037742
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
1-[3-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 122146920
1-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 22893123
4-(4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;hydrochloride
CID 71319327
1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016829
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 122135861
1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016835
methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
CID 17424348
methyl 4-[(1-acetylpiperidin-4-yl)amino]benzoate
CID 43774274
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
2-[1-[4-(4-cyclohexyl-1,3-thiazol-2-yl)piperidin-1-yl]piperidin-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 90919508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate (CID 167917290) is methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(C3CCN(C(C)=O)C3)n2)cc1.
What is the InChIKey of methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate?
The InChIKey is JXUMKZMGNQOXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(20)19-8-7-14(9-19)16-18-15(10-23-16)12-3-5-13(6-4-12)17(21)22-2/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-acetylpyrrolidin-3-yl)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 167917290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).