[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C22H19FN4O2S — CID 97446671

IUPAC[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1
InChIInChI=1S/C22H19FN4O2S/c1-26-8-10-27(11-9-26)22(28)19-13-24-21(30-19)20-17-7-4-15(12-18(17)29-25-20)14-2-5-16(23)6-3-14/h2-7,12-13H,8-11H2,1H3
InChIKeyHKSZRQBNOCHMEA-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.14
Rot. Bonds3

About [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97446671) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97446671
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1
InChIInChI=1S/C22H19FN4O2S/c1-26-8-10-27(11-9-26)22(28)19-13-24-21(30-19)20-17-7-4-15(12-18(17)29-25-20)14-2-5-16(23)6-3-14/h2-7,12-13H,8-11H2,1H3
InChIKeyHKSZRQBNOCHMEA-UHFFFAOYSA-N
XLogP4.14
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 97446671) is [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc34)s2)CC1.
What is the InChIKey of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HKSZRQBNOCHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-26-8-10-27(11-9-26)22(28)19-13-24-21(30-19)20-17-7-4-15(12-18(17)29-25-20)14-2-5-16(23)6-3-14/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97446671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).