[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H21FN4O3 — CID 134806407

IUPAC[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1oc(C(O)c2ccccc2F)nc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21FN4O3/c1-14-18(24-20(29-14)19(27)15-6-2-3-7-16(15)22)21(28)26-12-10-25(11-13-26)17-8-4-5-9-23-17/h2-9,19,27H,10-13H2,1H3
InChIKeyIHMLLEQYMUEVOF-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.56
Rot. Bonds4

About [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 134806407) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID134806407
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1oc(C(O)c2ccccc2F)nc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21FN4O3/c1-14-18(24-20(29-14)19(27)15-6-2-3-7-16(15)22)21(28)26-12-10-25(11-13-26)17-8-4-5-9-23-17/h2-9,19,27H,10-13H2,1H3
InChIKeyIHMLLEQYMUEVOF-UHFFFAOYSA-N
XLogP2.56
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 134806407) is [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1oc(C(O)c2ccccc2F)nc1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IHMLLEQYMUEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-18(24-20(29-14)19(27)15-6-2-3-7-16(15)22)21(28)26-12-10-25(11-13-26)17-8-4-5-9-23-17/h2-9,19,27H,10-13H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 396.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134806407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).