(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide

C37H38N6O5S — CID 142861663

IUPAC(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(c3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1
InChIInChI=1S/C37H38N6O5S/c44-34(31-9-6-20-42(31)37(46)48-25-26-7-2-1-3-8-26)39-28-13-11-27(12-14-28)33-35(45)43(32-10-4-5-19-38-32)36(49-33)40-29-15-17-30(18-16-29)41-21-23-47-24-22-41/h1-5,7-8,10-19,31,33,37,46H,6,9,20-25H2,(H,39,44)/b40-36-/t31-,33?,37?/m0/s1
InChIKeyBNWYXUFVOYXDMN-YJTVDCSYSA-N
MW678.82 g/mol
LogP5.32
Rot. Bonds10

About (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 142861663) has the molecular formula C37H38N6O5S and a molecular weight of 678.82 g/mol. Its IUPAC name is (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID142861663
Molecular FormulaC37H38N6O5S
Molecular Weight678.82 g/mol
Exact Mass678.26
IUPAC Name(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(c3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1
InChIInChI=1S/C37H38N6O5S/c44-34(31-9-6-20-42(31)37(46)48-25-26-7-2-1-3-8-26)39-28-13-11-27(12-14-28)33-35(45)43(32-10-4-5-19-38-32)36(49-33)40-29-15-17-30(18-16-29)41-21-23-47-24-22-41/h1-5,7-8,10-19,31,33,37,46H,6,9,20-25H2,(H,39,44)/b40-36-/t31-,33?,37?/m0/s1
InChIKeyBNWYXUFVOYXDMN-YJTVDCSYSA-N
XLogP5.32
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 142861663) is (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(c3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BNWYXUFVOYXDMN-YJTVDCSYSA-N. The full InChI is InChI=1S/C37H38N6O5S/c44-34(31-9-6-20-42(31)37(46)48-25-26-7-2-1-3-8-26)39-28-13-11-27(12-14-28)33-35(45)43(32-10-4-5-19-38-32)36(49-33)40-29-15-17-30(18-16-29)41-21-23-47-24-22-41/h1-5,7-8,10-19,31,33,37,46H,6,9,20-25H2,(H,39,44)/b40-36-/t31-,33?,37?/m0/s1.
What are the key properties of (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 678.82 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[hydroxy(phenylmethoxy)methyl]-N-[4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-pyridin-2-yl-1,3-thiazolidin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142861663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).