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

C22H22N4O5 — CID 92693410

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide
SMILESN#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C22H22N4O5/c23-12-16-3-1-2-4-17(16)25-22(28)21(27)24-13-18(26-7-9-29-10-8-26)15-5-6-19-20(11-15)31-14-30-19/h1-6,11,18H,7-10,13-14H2,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyNKBAGZKEWHGMEY-GOSISDBHSA-N
MW422.44 g/mol
LogP1.42
Rot. Bonds5

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

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide (PubChem CID 92693410) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide
PubChem CID92693410
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide
SMILESN#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C22H22N4O5/c23-12-16-3-1-2-4-17(16)25-22(28)21(27)24-13-18(26-7-9-29-10-8-26)15-5-6-19-20(11-15)31-14-30-19/h1-6,11,18H,7-10,13-14H2,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyNKBAGZKEWHGMEY-GOSISDBHSA-N
XLogP1.42
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095175
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 29095174
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(3-chlorophenyl)oxamide
CID 29095125
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-cyclohexyloxamide
CID 30673479
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 29095166
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide;hydrochloride
CID 52985976

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide (CID 92693410) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide is N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide?
The InChIKey is NKBAGZKEWHGMEY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O5/c23-12-16-3-1-2-4-17(16)25-22(28)21(27)24-13-18(26-7-9-29-10-8-26)15-5-6-19-20(11-15)31-14-30-19/h1-6,11,18H,7-10,13-14H2,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2-cyanophenyl)oxamide has a molecular weight of 422.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyanophenyl)oxamide is sourced from PubChem (CID 92693410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).