N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide

C21H24Cl2N4O2 — CID 167202690

IUPACN-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide
SMILESO=C(/N=C/C1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1
InChIInChI=1S/C21H24Cl2N4O2/c22-17-2-1-3-18(19(17)23)27-9-7-26(8-10-27)6-4-15-12-16(13-15)14-25-20(28)21-24-5-11-29-21/h1-3,5,11,14-16H,4,6-10,12-13H2/b25-14+
InChIKeyMYCTVAZTCPPHJA-AFUMVMLFSA-N
MW435.36 g/mol
LogP4.43
Rot. Bonds6

About N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide

N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide (PubChem CID 167202690) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide
PubChem CID167202690
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC NameN-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide
SMILESO=C(/N=C/C1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1
InChIInChI=1S/C21H24Cl2N4O2/c22-17-2-1-3-18(19(17)23)27-9-7-26(8-10-27)6-4-15-12-16(13-15)14-25-20(28)21-24-5-11-29-21/h1-3,5,11,14-16H,4,6-10,12-13H2/b25-14+
InChIKeyMYCTVAZTCPPHJA-AFUMVMLFSA-N
XLogP4.43
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[4-(1,3-oxazol-2-yl)piperidin-1-yl]acetamide
CID 136563183
N-[4-[2-[(3R)-4-(2-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
CID 156704296
N-[4-[2-[4-(2-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
CID 175603533
Obuprazine
CID 156316465
US20240254109, Example 16A
CID 156340958
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-chlorophenyl)-1,3-oxazole-2-carboxamide
CID 70140626
N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazol-2-amine
CID 154663102
N-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-2-(5-methyl-1,3-oxazol-2-yl)acetamide
CID 156340939
N-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclobutyl]-1,3-oxazole-2-carboxamide
CID 156341111
N-[4-[2-[7-(2,3-dichlorophenyl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
CID 156704134
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide
CID 156704235
N-[4-[2-[(3R)-4-(2,3-dichloro-5-methylphenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,3-oxazole-2-carboxamide
CID 156704331

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide (CID 167202690) is N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide is O=C(/N=C/C1CC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)c1ncco1.
What is the InChIKey of N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide?
The InChIKey is MYCTVAZTCPPHJA-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c22-17-2-1-3-18(19(17)23)27-9-7-26(8-10-27)6-4-15-12-16(13-15)14-25-20(28)21-24-5-11-29-21/h1-3,5,11,14-16H,4,6-10,12-13H2/b25-14+.
What are the key properties of N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide?
N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]methylidene]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167202690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).