N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C17H22ClFN4O2+2 — CID 8993995

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(Cl)cc3F)CC2)no1
InChIInChI=1S/C17H20ClFN4O2/c1-12-8-14(21-25-12)10-22-4-6-23(7-5-22)11-17(24)20-16-3-2-13(18)9-15(16)19/h2-3,8-9H,4-7,10-11H2,1H3,(H,20,24)/p+2
InChIKeyISCJZZZXTQFEHT-UHFFFAOYSA-P
MW368.84 g/mol
LogP-0.30
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8993995) has the molecular formula C17H22ClFN4O2+2 and a molecular weight of 368.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8993995
Molecular FormulaC17H22ClFN4O2+2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(Cl)cc3F)CC2)no1
InChIInChI=1S/C17H20ClFN4O2/c1-12-8-14(21-25-12)10-22-4-6-23(7-5-22)11-17(24)20-16-3-2-13(18)9-15(16)19/h2-3,8-9H,4-7,10-11H2,1H3,(H,20,24)/p+2
InChIKeyISCJZZZXTQFEHT-UHFFFAOYSA-P
XLogP-0.30
TPSA64.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993957
N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993924
N-[(2-fluorophenyl)methyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994410
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993891
N-(4-chloro-2-fluorophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2474971
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257348
N-dibenzofuran-2-yl-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994075
N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994254
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8994010

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8993995) is N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(Cl)cc3F)CC2)no1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ISCJZZZXTQFEHT-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H20ClFN4O2/c1-12-8-14(21-25-12)10-22-4-6-23(7-5-22)11-17(24)20-16-3-2-13(18)9-15(16)19/h2-3,8-9H,4-7,10-11H2,1H3,(H,20,24)/p+2.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 368.84 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8993995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).