methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate

C21H23FN2O4S — CID 175166159

IUPACmethyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-27-18-7-5-17(6-8-18)24(21(26)23-9-11-29-12-10-23)14-16-4-3-15(13-19(16)22)20(25)28-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPXKVLCOSWARLBS-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate

methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate (PubChem CID 175166159) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
PubChem CID175166159
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Namemethyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-27-18-7-5-17(6-8-18)24(21(26)23-9-11-29-12-10-23)14-16-4-3-15(13-19(16)22)20(25)28-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPXKVLCOSWARLBS-UHFFFAOYSA-N
XLogP3.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate (CID 175166159) is methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCSCC2)c2ccc(OC)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate?
The InChIKey is PXKVLCOSWARLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-27-18-7-5-17(6-8-18)24(21(26)23-9-11-29-12-10-23)14-16-4-3-15(13-19(16)22)20(25)28-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate?
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate has a molecular weight of 418.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 175166159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).