3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile

C23H21ClN6O2 — CID 90038114

IUPAC3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3COC3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIInChI=1S/C23H21ClN6O2/c24-17-4-2-16(3-5-17)23(31)30-9-7-29(8-10-30)22-21(26-18-13-32-14-18)27-19-6-1-15(12-25)11-20(19)28-22/h1-6,11,18H,7-10,13-14H2,(H,26,27)
InChIKeySTTZUEMATWZIFZ-UHFFFAOYSA-N
MW448.91 g/mol
LogP2.93
Rot. Bonds4

About 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile

3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile (PubChem CID 90038114) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
PubChem CID90038114
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3COC3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIInChI=1S/C23H21ClN6O2/c24-17-4-2-16(3-5-17)23(31)30-9-7-29(8-10-30)22-21(26-18-13-32-14-18)27-19-6-1-15(12-25)11-20(19)28-22/h1-6,11,18H,7-10,13-14H2,(H,26,27)
InChIKeySTTZUEMATWZIFZ-UHFFFAOYSA-N
XLogP2.93
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile with MolForge

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Related Compounds

3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90038219
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104
3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037615
2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 172701468
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024597
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295
[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90037347
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile
CID 90038226
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
5-chloro-N-[(4-chlorophenyl)methyl]-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427752
(4-chlorophenyl)-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108544797

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile (CID 90038114) is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3COC3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile?
The InChIKey is STTZUEMATWZIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-17-4-2-16(3-5-17)23(31)30-9-7-29(8-10-30)22-21(26-18-13-32-14-18)27-19-6-1-15(12-25)11-20(19)28-22/h1-6,11,18H,7-10,13-14H2,(H,26,27).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile?
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile has a molecular weight of 448.91 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).