4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C25H26FN7O2 — CID 59689775

IUPAC4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1ccc(-c2cnco2)cc1)NC#N
InChIInChI=1S/C25H26FN7O2/c1-17(2)22-14-32(25(34)31-21-5-3-4-19(26)12-21)10-11-33(22)24(29-15-27)30-20-8-6-18(7-9-20)23-13-28-16-35-23/h3-9,12-13,16-17,22H,10-11,14H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyDIFVCAHIBZAJSZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.41
Rot. Bonds4

About 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689775) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689775
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1ccc(-c2cnco2)cc1)NC#N
InChIInChI=1S/C25H26FN7O2/c1-17(2)22-14-32(25(34)31-21-5-3-4-19(26)12-21)10-11-33(22)24(29-15-27)30-20-8-6-18(7-9-20)23-13-28-16-35-23/h3-9,12-13,16-17,22H,10-11,14H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyDIFVCAHIBZAJSZ-UHFFFAOYSA-N
XLogP4.41
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689775) is 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1ccc(-c2cnco2)cc1)NC#N.
What is the InChIKey of 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is DIFVCAHIBZAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-17(2)22-14-32(25(34)31-21-5-3-4-19(26)12-21)10-11-33(22)24(29-15-27)30-20-8-6-18(7-9-20)23-13-28-16-35-23/h3-9,12-13,16-17,22H,10-11,14H2,1-2H3,(H,29,30)(H,31,34).
What are the key properties of 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).