benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate

C38H40N6O5S — CID 142861642

IUPACbenzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1=CC[C@@H](C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccncc3)C2=O)C=C1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H40N6O5S/c45-35(33-7-4-20-43(33)38(47)49-26-28-5-2-1-3-6-28)40-30-10-8-29(9-11-30)34-36(46)44(25-27-16-18-39-19-17-27)37(50-34)41-31-12-14-32(15-13-31)42-21-23-48-24-22-42/h1-3,5-6,8,10-19,29,33-34H,4,7,9,20-26H2,(H,40,45)/b41-37-/t29-,33?,34?/m0/s1
InChIKeyNRDWPQIHNVCVAN-PTMSVYCDSA-N
MW692.84 g/mol
LogP5.43
Rot. Bonds9

About benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142861642) has the molecular formula C38H40N6O5S and a molecular weight of 692.84 g/mol. Its IUPAC name is benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142861642
Molecular FormulaC38H40N6O5S
Molecular Weight692.84 g/mol
Exact Mass692.28
IUPAC Namebenzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NC1=CC[C@@H](C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccncc3)C2=O)C=C1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H40N6O5S/c45-35(33-7-4-20-43(33)38(47)49-26-28-5-2-1-3-6-28)40-30-10-8-29(9-11-30)34-36(46)44(25-27-16-18-39-19-17-27)37(50-34)41-31-12-14-32(15-13-31)42-21-23-48-24-22-42/h1-3,5-6,8,10-19,29,33-34H,4,7,9,20-26H2,(H,40,45)/b41-37-/t29-,33?,34?/m0/s1
InChIKeyNRDWPQIHNVCVAN-PTMSVYCDSA-N
XLogP5.43
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 142861642) is benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(NC1=CC[C@@H](C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccncc3)C2=O)C=C1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NRDWPQIHNVCVAN-PTMSVYCDSA-N. The full InChI is InChI=1S/C38H40N6O5S/c45-35(33-7-4-20-43(33)38(47)49-26-28-5-2-1-3-6-28)40-30-10-8-29(9-11-30)34-36(46)44(25-27-16-18-39-19-17-27)37(50-34)41-31-12-14-32(15-13-31)42-21-23-48-24-22-42/h1-3,5-6,8,10-19,29,33-34H,4,7,9,20-26H2,(H,40,45)/b41-37-/t29-,33?,34?/m0/s1.
What are the key properties of benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4R)-4-[2-(4-morpholin-4-ylphenyl)imino-4-oxo-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-5-yl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142861642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).