N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide

C21H21F2N3O5 — CID 29095174

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O5/c22-14-2-3-16(15(23)10-14)25-21(28)20(27)24-11-17(26-5-7-29-8-6-26)13-1-4-18-19(9-13)31-12-30-18/h1-4,9-10,17H,5-8,11-12H2,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyWPTNUVNSBSHLCU-QGZVFWFLSA-N
MW433.41 g/mol
LogP1.82
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide (PubChem CID 29095174) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
PubChem CID29095174
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21F2N3O5/c22-14-2-3-16(15(23)10-14)25-21(28)20(27)24-11-17(26-5-7-29-8-6-26)13-1-4-18-19(9-13)31-12-30-18/h1-4,9-10,17H,5-8,11-12H2,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyWPTNUVNSBSHLCU-QGZVFWFLSA-N
XLogP1.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095175
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 29095166
N'-(2,4-difluorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835584
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 7285795
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide
CID 92693410
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 51622142
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7285631
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide
CID 29095125
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide;hydrochloride
CID 52985976
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-cyclohexyloxamide
CID 30673479

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide (CID 29095174) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide is O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The InChIKey is WPTNUVNSBSHLCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c22-14-2-3-16(15(23)10-14)25-21(28)20(27)24-11-17(26-5-7-29-8-6-26)13-1-4-18-19(9-13)31-12-30-18/h1-4,9-10,17H,5-8,11-12H2,(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide has a molecular weight of 433.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide is sourced from PubChem (CID 29095174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).