N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide

C26H27FN4O5 — CID 41234760

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27FN4O5/c27-19-4-1-2-5-20(19)30-9-11-31(12-10-30)21(22-6-3-13-34-22)16-29-26(33)25(32)28-15-18-7-8-23-24(14-18)36-17-35-23/h1-8,13-14,21H,9-12,15-17H2,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeySGMMFNLBLVWNTI-NRFANRHFSA-N
MW494.52 g/mol
LogP2.44
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide (PubChem CID 41234760) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
PubChem CID41234760
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27FN4O5/c27-19-4-1-2-5-20(19)30-9-11-31(12-10-30)21(22-6-3-13-34-22)16-29-26(33)25(32)28-15-18-7-8-23-24(14-18)36-17-35-23/h1-8,13-14,21H,9-12,15-17H2,(H,28,32)(H,29,33)/t21-/m0/s1
InChIKeySGMMFNLBLVWNTI-NRFANRHFSA-N
XLogP2.44
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide (CID 41234760) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is SGMMFNLBLVWNTI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN4O5/c27-19-4-1-2-5-20(19)30-9-11-31(12-10-30)21(22-6-3-13-34-22)16-29-26(33)25(32)28-15-18-7-8-23-24(14-18)36-17-35-23/h1-8,13-14,21H,9-12,15-17H2,(H,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 494.52 g/mol, XLogP of 2.44, 7 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-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 41234760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).