N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide

C21H29F2N5O — CID 109451501

IUPACN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H29F2N5O/c1-5-24-20(26-14-19-25-13-18(29-19)21(2,3)4)28-10-8-27(9-11-28)17-12-15(22)6-7-16(17)23/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,26)
InChIKeyQDOGAKSPQNIUII-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.54
Rot. Bonds4

About N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide

N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide (PubChem CID 109451501) has the molecular formula C21H29F2N5O and a molecular weight of 405.49 g/mol. Its IUPAC name is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide
PubChem CID109451501
Molecular FormulaC21H29F2N5O
Molecular Weight405.49 g/mol
Exact Mass405.23
IUPAC NameN'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H29F2N5O/c1-5-24-20(26-14-19-25-13-18(29-19)21(2,3)4)28-10-8-27(9-11-28)17-12-15(22)6-7-16(17)23/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,26)
InChIKeyQDOGAKSPQNIUII-UHFFFAOYSA-N
XLogP3.54
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.54
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'}

Analyze N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451400
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 109451505
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450736
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]piperazine-1-carboximidamide
CID 109451205

Frequently Asked Questions

What is the IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide (CID 109451501) is N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide?
The InChIKey is QDOGAKSPQNIUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O/c1-5-24-20(26-14-19-25-13-18(29-19)21(2,3)4)28-10-8-27(9-11-28)17-12-15(22)6-7-16(17)23/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,26).
What are the key properties of N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide?
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide has a molecular weight of 405.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 109451501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).