1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one

C16H20ClN3O2 — CID 138603022

IUPAC1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)16(21)20-8-6-19(7-9-20)10-14-18-13-5-3-4-12(17)15(13)22-14/h3-5,11H,6-10H2,1-2H3
InChIKeyVRJRKIDNOKUIPG-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 138603022) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID138603022
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)16(21)20-8-6-19(7-9-20)10-14-18-13-5-3-4-12(17)15(13)22-14/h3-5,11H,6-10H2,1-2H3
InChIKeyVRJRKIDNOKUIPG-UHFFFAOYSA-N
XLogP2.78
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

4-(7-chloro-1,3-benzoxazol-2-yl)butan-2-one
CID 83868132
2-methyl-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 110395525
1-[4-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 86903567
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
(2R)-2-amino-1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 99718988
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
7-chloro-2-ethyl-1,3-benzoxazole;ethane
CID 145422822
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
N-(3-chloro-2-methylphenyl)-4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53000017
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 138603022) is 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2nc3cccc(Cl)c3o2)CC1.
What is the InChIKey of 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is VRJRKIDNOKUIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11(2)16(21)20-8-6-19(7-9-20)10-14-18-13-5-3-4-12(17)15(13)22-14/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 321.81 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 138603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).