4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide

C26H32FN5O — CID 54280970

IUPAC4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESCN(C)C1CCN(C(N)=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)CC1
InChIInChI=1S/C26H32FN5O/c1-26(2,19-11-9-18(10-12-19)21-7-5-6-8-22(21)27)23-17-24(33-30-23)29-25(28)32-15-13-20(14-16-32)31(3)4/h5-12,17,20H,13-16H2,1-4H3,(H2,28,29)
InChIKeyRQTHILMQHIOVJX-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.78
Rot. Bonds5

About 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide

4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide (PubChem CID 54280970) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
PubChem CID54280970
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
SMILESCN(C)C1CCN(C(N)=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)CC1
InChIInChI=1S/C26H32FN5O/c1-26(2,19-11-9-18(10-12-19)21-7-5-6-8-22(21)27)23-17-24(33-30-23)29-25(28)32-15-13-20(14-16-32)31(3)4/h5-12,17,20H,13-16H2,1-4H3,(H2,28,29)
InChIKeyRQTHILMQHIOVJX-UHFFFAOYSA-N
XLogP4.78
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The IUPAC name of 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide (CID 54280970) is 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The canonical SMILES for 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide is CN(C)C1CCN(C(N)=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)CC1.
What is the InChIKey of 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
The InChIKey is RQTHILMQHIOVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-26(2,19-11-9-18(10-12-19)21-7-5-6-8-22(21)27)23-17-24(33-30-23)29-25(28)32-15-13-20(14-16-32)31(3)4/h5-12,17,20H,13-16H2,1-4H3,(H2,28,29).
What are the key properties of 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide?
4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide has a molecular weight of 449.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 54280970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).