5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole

C16H18N4OS — CID 68742005

IUPAC5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole
SMILESC1=CC(c2cc(-c3csc(N4CCNCC4)n3)no2)=CCC1
InChIInChI=1S/C16H18N4OS/c1-2-4-12(5-3-1)15-10-13(19-21-15)14-11-22-16(18-14)20-8-6-17-7-9-20/h2,4-5,10-11,17H,1,3,6-9H2
InChIKeyNWXBGKFKZQIOJS-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.94
Rot. Bonds3

About 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole

5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole (PubChem CID 68742005) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole
PubChem CID68742005
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole
SMILESC1=CC(c2cc(-c3csc(N4CCNCC4)n3)no2)=CCC1
InChIInChI=1S/C16H18N4OS/c1-2-4-12(5-3-1)15-10-13(19-21-15)14-11-22-16(18-14)20-8-6-17-7-9-20/h2,4-5,10-11,17H,1,3,6-9H2
InChIKeyNWXBGKFKZQIOJS-UHFFFAOYSA-N
XLogP2.94
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole with MolForge

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Related Compounds

2-[4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazin-1-yl]acetic acid
CID 174743410
4-[4-(5-cyclohexa-1,5-dien-1-yl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 67235672
4-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzene-1,3-diol
CID 122668656
4-(4-bromo-2-chlorophenyl)-2-piperazin-1-yl-1,3-thiazole
CID 82774541
4-(5-fluoro-3-pyridinyl)-2-piperazin-1-yl-1,3-thiazole
CID 114080613
2-piperazin-1-yl-4-quinolin-2-yl-1,3-thiazole;hydrochloride
CID 173041144
ethane;4-methyl-2-piperazin-1-yl-1,3-thiazole
CID 143994298
3-(4-bromothiophen-2-yl)-5-piperazin-1-yl-1,2-oxazole
CID 116825968
2-piperazin-1-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole
CID 53312286
3-cyclohexa-1,5-dien-1-yl-1,2-oxazole-5-carboxylic acid
CID 121448158
2-piperazin-1-yl-4-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]-1,3-thiazole
CID 166237580
2-(2-piperazin-1-yl-1,3-thiazol-4-yl)ethanamine
CID 82278115

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole (CID 68742005) is 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole is C1=CC(c2cc(-c3csc(N4CCNCC4)n3)no2)=CCC1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole?
The InChIKey is NWXBGKFKZQIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-4-12(5-3-1)15-10-13(19-21-15)14-11-22-16(18-14)20-8-6-17-7-9-20/h2,4-5,10-11,17H,1,3,6-9H2.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole?
5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole has a molecular weight of 314.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-3-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1,2-oxazole is sourced from PubChem (CID 68742005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).