N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide

C26H25N5O3 — CID 54487272

IUPACN'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
SMILESCOc1cccc(/N=C(\N)N2CCN(C=C3N=C(c4cccc5ccccc45)OC3=O)CC2)c1
InChIInChI=1S/C26H25N5O3/c1-33-20-9-5-8-19(16-20)28-26(27)31-14-12-30(13-15-31)17-23-25(32)34-24(29-23)22-11-4-7-18-6-2-3-10-21(18)22/h2-11,16-17H,12-15H2,1H3,(H2,27,28)
InChIKeyXTEZBXSDIFCOKO-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.26
Rot. Bonds4

About N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide

N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide (PubChem CID 54487272) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
PubChem CID54487272
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
SMILESCOc1cccc(/N=C(\N)N2CCN(C=C3N=C(c4cccc5ccccc45)OC3=O)CC2)c1
InChIInChI=1S/C26H25N5O3/c1-33-20-9-5-8-19(16-20)28-26(27)31-14-12-30(13-15-31)17-23-25(32)34-24(29-23)22-11-4-7-18-6-2-3-10-21(18)22/h2-11,16-17H,12-15H2,1H3,(H2,27,28)
InChIKeyXTEZBXSDIFCOKO-UHFFFAOYSA-N
XLogP3.26
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide (CID 54487272) is N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide is COc1cccc(/N=C(\N)N2CCN(C=C3N=C(c4cccc5ccccc45)OC3=O)CC2)c1.
What is the InChIKey of N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The InChIKey is XTEZBXSDIFCOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-20-9-5-8-19(16-20)28-26(27)31-14-12-30(13-15-31)17-23-25(32)34-24(29-23)22-11-4-7-18-6-2-3-10-21(18)22/h2-11,16-17H,12-15H2,1H3,(H2,27,28).
What are the key properties of N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide has a molecular weight of 455.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 54487272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).