1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone

C16H20ClN3O2 — CID 161208660

IUPAC1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)cc3c(C)noc23)CC1(C)C
InChIInChI=1S/C16H20ClN3O2/c1-10-13-7-12(17)8-14(15(13)22-18-10)19-5-6-20(11(2)21)16(3,4)9-19/h7-8H,5-6,9H2,1-4H3
InChIKeyQHUVLGXUUSSUHK-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.24
Rot. Bonds1

About 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone

1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone (PubChem CID 161208660) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone
PubChem CID161208660
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)cc3c(C)noc23)CC1(C)C
InChIInChI=1S/C16H20ClN3O2/c1-10-13-7-12(17)8-14(15(13)22-18-10)19-5-6-20(11(2)21)16(3,4)9-19/h7-8H,5-6,9H2,1-4H3
InChIKeyQHUVLGXUUSSUHK-UHFFFAOYSA-N
XLogP3.24
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone (CID 161208660) is 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)cc3c(C)noc23)CC1(C)C.
What is the InChIKey of 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone?
The InChIKey is QHUVLGXUUSSUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-10-13-7-12(17)8-14(15(13)22-18-10)19-5-6-20(11(2)21)16(3,4)9-19/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone?
1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone has a molecular weight of 321.81 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 161208660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).