N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C28H33ClFN5O3 — CID 166166438

IUPACN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cc(N4CCN(C(C)(C)C)CC4)no3)c2O)cc1Cl
InChIInChI=1S/C28H33ClFN5O3/c1-28(2,3)35-12-10-33(11-13-35)26-17-25(38-31-26)22-16-20(30)15-21(27(22)37)19-6-7-24(23(29)14-19)34(18-36)9-8-32(4)5/h6-9,14-18,37H,10-13H2,1-5H3/b9-8-
InChIKeyNKSRGVMBHOJXJB-HJWRWDBZSA-N
MW542.06 g/mol
LogP5.42
Rot. Bonds7

About N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166166438) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166166438
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC NameN-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cc(N4CCN(C(C)(C)C)CC4)no3)c2O)cc1Cl
InChIInChI=1S/C28H33ClFN5O3/c1-28(2,3)35-12-10-33(11-13-35)26-17-25(38-31-26)22-16-20(30)15-21(27(22)37)19-6-7-24(23(29)14-19)34(18-36)9-8-32(4)5/h6-9,14-18,37H,10-13H2,1-5H3/b9-8-
InChIKeyNKSRGVMBHOJXJB-HJWRWDBZSA-N
XLogP5.42
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166166438) is N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3cc(N4CCN(C(C)(C)C)CC4)no3)c2O)cc1Cl.
What is the InChIKey of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is NKSRGVMBHOJXJB-HJWRWDBZSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-28(2,3)35-12-10-33(11-13-35)26-17-25(38-31-26)22-16-20(30)15-21(27(22)37)19-6-7-24(23(29)14-19)34(18-36)9-8-32(4)5/h6-9,14-18,37H,10-13H2,1-5H3/b9-8-.
What are the key properties of N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 542.06 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(4-tert-butylpiperazin-1-yl)-1,2-oxazol-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166166438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).