2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide

C23H23F2N5O4 — CID 166154814

IUPAC2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(-c3cc(F)cc(F)c3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23F2N5O4/c1-28-8-10-29(11-9-28)7-6-26-22(31)20-21(18-4-2-3-5-19(18)30(32)33)34-23(27-20)15-12-16(24)14-17(25)13-15/h2-5,12-14H,6-11H2,1H3,(H,26,31)
InChIKeyYXJCTNIHAAVFFC-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.17
Rot. Bonds7

About 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide

2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 166154814) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
PubChem CID166154814
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(-c3cc(F)cc(F)c3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23F2N5O4/c1-28-8-10-29(11-9-28)7-6-26-22(31)20-21(18-4-2-3-5-19(18)30(32)33)34-23(27-20)15-12-16(24)14-17(25)13-15/h2-5,12-14H,6-11H2,1H3,(H,26,31)
InChIKeyYXJCTNIHAAVFFC-UHFFFAOYSA-N
XLogP3.17
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide (CID 166154814) is 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide is CN1CCN(CCNC(=O)c2nc(-c3cc(F)cc(F)c3)oc2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is YXJCTNIHAAVFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-28-8-10-29(11-9-28)7-6-26-22(31)20-21(18-4-2-3-5-19(18)30(32)33)34-23(27-20)15-12-16(24)14-17(25)13-15/h2-5,12-14H,6-11H2,1H3,(H,26,31).
What are the key properties of 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).