N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide

C26H24FN7O6 — CID 24757609

IUPACN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H24FN7O6/c27-20-13-17(21-14-18(40-30-21)15-28-24-7-12-39-31-24)5-6-23(20)32-8-10-33(11-9-32)25(35)16-29-26(36)19-3-1-2-4-22(19)34(37)38/h1-7,12-14H,8-11,15-16H2,(H,28,31)(H,29,36)
InChIKeyVNGRQMIAZSMCAB-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.07
Rot. Bonds9

About N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide

N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide (PubChem CID 24757609) has the molecular formula C26H24FN7O6 and a molecular weight of 549.52 g/mol. Its IUPAC name is N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide
PubChem CID24757609
Molecular FormulaC26H24FN7O6
Molecular Weight549.52 g/mol
Exact Mass549.18
IUPAC NameN-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H24FN7O6/c27-20-13-17(21-14-18(40-30-21)15-28-24-7-12-39-31-24)5-6-23(20)32-8-10-33(11-9-32)25(35)16-29-26(36)19-3-1-2-4-22(19)34(37)38/h1-7,12-14H,8-11,15-16H2,(H,28,31)(H,29,36)
InChIKeyVNGRQMIAZSMCAB-UHFFFAOYSA-N
XLogP3.07
TPSA159.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide (CID 24757609) is N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide is O=C(NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide?
The InChIKey is VNGRQMIAZSMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O6/c27-20-13-17(21-14-18(40-30-21)15-28-24-7-12-39-31-24)5-6-23(20)32-8-10-33(11-9-32)25(35)16-29-26(36)19-3-1-2-4-22(19)34(37)38/h1-7,12-14H,8-11,15-16H2,(H,28,31)(H,29,36).
What are the key properties of N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide?
N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide has a molecular weight of 549.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-nitrobenzamide is sourced from PubChem (CID 24757609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).