2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

C28H35FN6O3 — CID 16667180

IUPAC2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C28H35FN6O3/c1-5-33(6-2)27(36)26(21-10-8-7-9-11-21)35-16-14-34(15-17-35)24-13-12-22(18-23(24)29)30-28(37)31-25-19(3)32-38-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H2,30,31,37)
InChIKeyFLXYUGNZQXUHDT-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.81
Rot. Bonds8

About 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 16667180) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
PubChem CID16667180
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C28H35FN6O3/c1-5-33(6-2)27(36)26(21-10-8-7-9-11-21)35-16-14-34(15-17-35)24-13-12-22(18-23(24)29)30-28(37)31-25-19(3)32-38-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H2,30,31,37)
InChIKeyFLXYUGNZQXUHDT-UHFFFAOYSA-N
XLogP4.81
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (CID 16667180) is 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1.
What is the InChIKey of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is FLXYUGNZQXUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-5-33(6-2)27(36)26(21-10-8-7-9-11-21)35-16-14-34(15-17-35)24-13-12-22(18-23(24)29)30-28(37)31-25-19(3)32-38-20(25)4/h7-13,18,26H,5-6,14-17H2,1-4H3,(H2,30,31,37).
What are the key properties of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 522.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 16667180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).