methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate

C22H20N4O4S — CID 108770958

IUPACmethyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)NCc2csc(-c3cccnc3)n2)CC1=O
InChIInChI=1S/C22H20N4O4S/c1-30-22(29)17-6-2-3-7-18(17)26-12-15(9-19(26)27)20(28)24-11-16-13-31-21(25-16)14-5-4-8-23-10-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,28)
InChIKeyFGBVBXRBPHUBNX-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.66
Rot. Bonds6

About methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate

methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate (PubChem CID 108770958) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate
PubChem CID108770958
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)NCc2csc(-c3cccnc3)n2)CC1=O
InChIInChI=1S/C22H20N4O4S/c1-30-22(29)17-6-2-3-7-18(17)26-12-15(9-19(26)27)20(28)24-11-16-13-31-21(25-16)14-5-4-8-23-10-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,28)
InChIKeyFGBVBXRBPHUBNX-UHFFFAOYSA-N
XLogP2.66
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

5-oxo-1-propan-2-yl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108770960
5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108770953
1-[3-(dimethylamino)propyl]-5-oxo-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108810031
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
1-(2-ethyl-6-methylphenyl)-5-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 108771124
1-(2-methoxy-5-methylphenyl)-5-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrrolidine-3-carboxamide
CID 108810582
1-cyclopentyl-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 78833389
(3S)-N-[[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]methyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92561183
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
(3S)-1-(2-chlorophenyl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 25329053
methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate (CID 108770958) is methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)NCc2csc(-c3cccnc3)n2)CC1=O.
What is the InChIKey of methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate?
The InChIKey is FGBVBXRBPHUBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-30-22(29)17-6-2-3-7-18(17)26-12-15(9-19(26)27)20(28)24-11-16-13-31-21(25-16)14-5-4-8-23-10-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,28).
What are the key properties of methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate?
methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate has a molecular weight of 436.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108770958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).