methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

C21H24N2O4S — CID 140894821

IUPACmethyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20(24)17-5-3-16(4-6-17)15-23(18-7-9-19(28-2)10-8-18)21(25)22-11-13-27-14-12-22/h3-10H,11-15H2,1-2H3
InChIKeyLAUOANUZGYIORA-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.65
Rot. Bonds5

About methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate

methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (PubChem CID 140894821) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
PubChem CID140894821
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-26-20(24)17-5-3-16(4-6-17)15-23(18-7-9-19(28-2)10-8-18)21(25)22-11-13-27-14-12-22/h3-10H,11-15H2,1-2H3
InChIKeyLAUOANUZGYIORA-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;methyl 4-[(3-fluoro-N-(4-nitrophenoxy)carbonylanilino)methyl]benzoate
CID 175784592
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158141376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate (CID 140894821) is methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(SC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
The InChIKey is LAUOANUZGYIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-20(24)17-5-3-16(4-6-17)15-23(18-7-9-19(28-2)10-8-18)21(25)22-11-13-27-14-12-22/h3-10H,11-15H2,1-2H3.
What are the key properties of methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate?
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 140894821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).