N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

C23H24F2N6O — CID 59690189

IUPACN-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cc(F)cc(F)c3o2)CC1C(C)C
InChIInChI=1S/C23H24F2N6O/c1-14(2)20-12-30(23-29-19-11-16(24)10-17(25)21(19)32-23)8-9-31(20)22(27-13-26)28-18-7-5-4-6-15(18)3/h4-7,10-11,14,20H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyNNGBTQOUNDIVPO-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.32
Rot. Bonds3

About N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 59690189) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID59690189
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC NameN-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cc(F)cc(F)c3o2)CC1C(C)C
InChIInChI=1S/C23H24F2N6O/c1-14(2)20-12-30(23-29-19-11-16(24)10-17(25)21(19)32-23)8-9-31(20)22(27-13-26)28-18-7-5-4-6-15(18)3/h4-7,10-11,14,20H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyNNGBTQOUNDIVPO-UHFFFAOYSA-N
XLogP4.32
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
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 N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 59690189) is N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cc(F)cc(F)c3o2)CC1C(C)C.
What is the InChIKey of N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is NNGBTQOUNDIVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-14(2)20-12-30(23-29-19-11-16(24)10-17(25)21(19)32-23)8-9-31(20)22(27-13-26)28-18-7-5-4-6-15(18)3/h4-7,10-11,14,20H,8-9,12H2,1-3H3,(H,27,28).
What are the key properties of N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 438.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).