1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide

C21H24N4O3S — CID 47088346

IUPAC1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cccnc3N3CCSCC3)CC2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-28-17-6-4-16(5-7-17)25-14-15(13-19(25)26)21(27)23-18-3-2-8-22-20(18)24-9-11-29-12-10-24/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyXYXZTDYAMRAWCN-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 47088346) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID47088346
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cccnc3N3CCSCC3)CC2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-28-17-6-4-16(5-7-17)25-14-15(13-19(25)26)21(27)23-18-3-2-8-22-20(18)24-9-11-29-12-10-24/h2-8,15H,9-14H2,1H3,(H,23,27)
InChIKeyXYXZTDYAMRAWCN-UHFFFAOYSA-N
XLogP2.63
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
1-(3-bromophenyl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-5-oxopyrrolidine-3-carboxamide
CID 55661485
1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 50829196
(3R)-N-(2-cyanophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7477759
1-(4-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188168
N-(4-methoxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791034
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94843087
(3R)-1-(4-methoxyphenyl)-N-[2-[(2-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40822829
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874
N-(2-methoxyphenyl)-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189902
N-(2,5-dibromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611400
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide (CID 47088346) is 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3cccnc3N3CCSCC3)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is XYXZTDYAMRAWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-28-17-6-4-16(5-7-17)25-14-15(13-19(25)26)21(27)23-18-3-2-8-22-20(18)24-9-11-29-12-10-24/h2-8,15H,9-14H2,1H3,(H,23,27).
What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 47088346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).