N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide

C26H26FN5O4 — CID 95043704

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26FN5O4/c27-20-5-1-2-6-21(20)31-10-12-32(13-11-31)22(18-4-3-9-28-15-18)16-29-25(33)26(34)30-19-7-8-23-24(14-19)36-17-35-23/h1-9,14-15,22H,10-13,16-17H2,(H,29,33)(H,30,34)/t22-/m1/s1
InChIKeyMOBNCMUFNIIAEF-JOCHJYFZSA-N
MW491.52 g/mol
LogP2.57
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide (PubChem CID 95043704) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
PubChem CID95043704
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26FN5O4/c27-20-5-1-2-6-21(20)31-10-12-32(13-11-31)22(18-4-3-9-28-15-18)16-29-25(33)26(34)30-19-7-8-23-24(14-19)36-17-35-23/h1-9,14-15,22H,10-13,16-17H2,(H,29,33)(H,30,34)/t22-/m1/s1
InChIKeyMOBNCMUFNIIAEF-JOCHJYFZSA-N
XLogP2.57
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.57
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'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043708
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 22517408
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 92680998
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
CID 18574706
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043712
4-fluoro-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 94793640
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
CID 18574731
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
CID 30673964
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide (CID 95043704) is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide is O=C(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
The InChIKey is MOBNCMUFNIIAEF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26FN5O4/c27-20-5-1-2-6-21(20)31-10-12-32(13-11-31)22(18-4-3-9-28-15-18)16-29-25(33)26(34)30-19-7-8-23-24(14-19)36-17-35-23/h1-9,14-15,22H,10-13,16-17H2,(H,29,33)(H,30,34)/t22-/m1/s1.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide has a molecular weight of 491.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 95043704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).