(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide

C22H21N3O3S — CID 99877540

IUPAC(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCc3cncc(-c4ccsc4)c3)CC2=O)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-20-4-2-19(3-5-20)25-13-18(9-21(25)26)22(27)24-11-15-8-17(12-23-10-15)16-6-7-29-14-16/h2-8,10,12,14,18H,9,11,13H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyXZWZZFFISRUDBW-SFHVURJKSA-N
MW407.50 g/mol
LogP3.49
Rot. Bonds6

About (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 99877540) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
PubChem CID99877540
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCc3cncc(-c4ccsc4)c3)CC2=O)cc1
InChIInChI=1S/C22H21N3O3S/c1-28-20-4-2-19(3-5-20)25-13-18(9-21(25)26)22(27)24-11-15-8-17(12-23-10-15)16-6-7-29-14-16/h2-8,10,12,14,18H,9,11,13H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyXZWZZFFISRUDBW-SFHVURJKSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7248206
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 15991912
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-[(4-imidazol-1-ylphenyl)methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60593455
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55800538
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2955372
(3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976970
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976973
1-(4-methoxyphenyl)-5-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 55663749
(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 27443732

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide (CID 99877540) is (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)NCc3cncc(-c4ccsc4)c3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XZWZZFFISRUDBW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-20-4-2-19(3-5-20)25-13-18(9-21(25)26)22(27)24-11-15-8-17(12-23-10-15)16-6-7-29-14-16/h2-8,10,12,14,18H,9,11,13H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-5-oxo-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 99877540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).