N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide

C21H22ClFN6O2 — CID 89342625

IUPACN'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccccc1N1CCN(Cc2nonc2/C(N)=N/c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-30-19-5-3-2-4-18(19)29-10-8-28(9-11-29)13-17-20(27-31-26-17)21(24)25-14-6-7-16(23)15(22)12-14/h2-7,12H,8-11,13H2,1H3,(H2,24,25)
InChIKeyGNRPLUBLGDEGQB-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.23
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342625) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342625
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccccc1N1CCN(Cc2nonc2/C(N)=N/c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-30-19-5-3-2-4-18(19)29-10-8-28(9-11-29)13-17-20(27-31-26-17)21(24)25-14-6-7-16(23)15(22)12-14/h2-7,12H,8-11,13H2,1H3,(H2,24,25)
InChIKeyGNRPLUBLGDEGQB-UHFFFAOYSA-N
XLogP3.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]thiadiazole
CID 36839160
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342805
N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342689
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
(2R)-2-fluoro-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 86339195
7-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 46827842
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227
2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 17391401
1-[(4-chloro-1-phenylpyrazol-3-yl)methyl]-4-(2-methoxyphenyl)-1,4-diazepane
CID 70809660
5-chloro-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thiadiazole
CID 60671383
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342625) is N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide is COc1ccccc1N1CCN(Cc2nonc2/C(N)=N/c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GNRPLUBLGDEGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-30-19-5-3-2-4-18(19)29-10-8-28(9-11-29)13-17-20(27-31-26-17)21(24)25-14-6-7-16(23)15(22)12-14/h2-7,12H,8-11,13H2,1H3,(H2,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 444.90 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).