N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C28H34FN5O3 — CID 58870729

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C28H34FN5O3/c1-5-32(6-2)28(36)26(21-10-8-7-9-11-21)34-16-14-33(15-17-34)24-13-12-22(18-23(24)29)30-27(35)25-19(3)31-37-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H,30,35)
InChIKeyXRAMXCSSJDAZPZ-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 58870729) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID58870729
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C28H34FN5O3/c1-5-32(6-2)28(36)26(21-10-8-7-9-11-21)34-16-14-33(15-17-34)24-13-12-22(18-23(24)29)30-27(35)25-19(3)31-37-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H,30,35)
InChIKeyXRAMXCSSJDAZPZ-UHFFFAOYSA-N
XLogP4.41
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 58870729) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is XRAMXCSSJDAZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-5-32(6-2)28(36)26(21-10-8-7-9-11-21)34-16-14-33(15-17-34)24-13-12-22(18-23(24)29)30-27(35)25-19(3)31-37-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H,30,35).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58870729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).