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

C26H27FN4O5 — CID 30673903

IUPACN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN4O5/c27-19-4-6-20(7-5-19)30-9-11-31(12-10-30)22(18-3-8-23-24(14-18)36-17-35-23)16-29-26(33)25(32)28-15-21-2-1-13-34-21/h1-8,13-14,22H,9-12,15-17H2,(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyRSBLEWGGTOZVAU-QFIPXVFZSA-N
MW494.52 g/mol
LogP2.44
Rot. Bonds7

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

N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide (PubChem CID 30673903) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide
PubChem CID30673903
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC NameN'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27FN4O5/c27-19-4-6-20(7-5-19)30-9-11-31(12-10-30)22(18-3-8-23-24(14-18)36-17-35-23)16-29-26(33)25(32)28-15-21-2-1-13-34-21/h1-8,13-14,22H,9-12,15-17H2,(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyRSBLEWGGTOZVAU-QFIPXVFZSA-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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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
CID 18574688
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
CID 30673805
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 92693436
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(oxolan-2-ylmethyl)oxamide
CID 16812792
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 7178033
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 29095166

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide (CID 30673903) is N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide is O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide?
The InChIKey is RSBLEWGGTOZVAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN4O5/c27-19-4-6-20(7-5-19)30-9-11-31(12-10-30)22(18-3-8-23-24(14-18)36-17-35-23)16-29-26(33)25(32)28-15-21-2-1-13-34-21/h1-8,13-14,22H,9-12,15-17H2,(H,28,32)(H,29,33)/t22-/m0/s1.
What are the key properties of N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide?
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)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'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 30673903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).