2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole

C17H16ClN3O — CID 95948401

IUPAC2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole
SMILESClc1cccc(-c2nc3c(N4CCNCC4)cccc3o2)c1
InChIInChI=1S/C17H16ClN3O/c18-13-4-1-3-12(11-13)17-20-16-14(5-2-6-15(16)22-17)21-9-7-19-8-10-21/h1-6,11,19H,7-10H2
InChIKeyYCNLJGBUILMWEG-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.56
Rot. Bonds2

About 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole

2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole (PubChem CID 95948401) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole
PubChem CID95948401
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole
SMILESClc1cccc(-c2nc3c(N4CCNCC4)cccc3o2)c1
InChIInChI=1S/C17H16ClN3O/c18-13-4-1-3-12(11-13)17-20-16-14(5-2-6-15(16)22-17)21-9-7-19-8-10-21/h1-6,11,19H,7-10H2
InChIKeyYCNLJGBUILMWEG-UHFFFAOYSA-N
XLogP3.56
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylprop-1-enyl)-4-piperazin-1-yl-1,3-benzoxazole
CID 82346485
2-(3-chlorophenyl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 43348646
4-(3-chlorophenyl)-5-piperazin-1-ylpyrimidine
CID 117211143
2-(oxolan-2-yl)-4-piperazin-1-yl-1,3-benzoxazole
CID 82346417
2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
4-(3-chlorophenyl)-5-methyl-2-piperazin-1-ylpyrimidine
CID 103278343
6-(3-chlorophenyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 140533892
1-(2-chlorophenyl)piperazine
CID 162116490
1-methyl-2-phenyl-4-piperazin-1-ylbenzimidazole
CID 175763728
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-(3-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766929
5-chloro-2-(3-chlorophenyl)-7-methyl-[1,3]oxazolo[5,4-d]pyrimidine
CID 139231572

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole (CID 95948401) is 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole is Clc1cccc(-c2nc3c(N4CCNCC4)cccc3o2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole?
The InChIKey is YCNLJGBUILMWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-13-4-1-3-12(11-13)17-20-16-14(5-2-6-15(16)22-17)21-9-7-19-8-10-21/h1-6,11,19H,7-10H2.
What are the key properties of 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole?
2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole has a molecular weight of 313.79 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-piperazin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 95948401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).