3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C17H18ClN5O2 — CID 50965892

IUPAC3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-15-5-6-16(20-19-15)22-10-7-21(8-11-22)9-12-23-13-3-1-2-4-14(13)25-17(23)24/h1-6H,7-12H2
InChIKeyZZLHEENCJIKENO-UHFFFAOYSA-N
MW359.82 g/mol
LogP1.86
Rot. Bonds4

About 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 50965892) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID50965892
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C17H18ClN5O2/c18-15-5-6-16(20-19-15)22-10-7-21(8-11-22)9-12-23-13-3-1-2-4-14(13)25-17(23)24/h1-6H,7-12H2
InChIKeyZZLHEENCJIKENO-UHFFFAOYSA-N
XLogP1.86
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 50965892) is 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ZZLHEENCJIKENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-15-5-6-16(20-19-15)22-10-7-21(8-11-22)9-12-23-13-3-1-2-4-14(13)25-17(23)24/h1-6H,7-12H2.
What are the key properties of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 359.82 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 50965892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).