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-methoxyacetamide

C22H25FN6O5 — CID 24757423

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-methoxyacetamide
SMILESCOCC(=O)NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C22H25FN6O5/c1-32-14-21(30)25-13-22(31)29-7-5-28(6-8-29)19-3-2-15(10-17(19)23)18-11-16(34-26-18)12-24-20-4-9-33-27-20/h2-4,9-11H,5-8,12-14H2,1H3,(H,24,27)(H,25,30)
InChIKeyXBUMMUSWCQVOIU-UHFFFAOYSA-N
MW472.48 g/mol
LogP1.49
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-methoxyacetamide

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-methoxyacetamide (PubChem CID 24757423) has the molecular formula C22H25FN6O5 and a molecular weight of 472.48 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-methoxyacetamide.

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-methoxyacetamide
PubChem CID24757423
Molecular FormulaC22H25FN6O5
Molecular Weight472.48 g/mol
Exact Mass472.19
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-methoxyacetamide
SMILESCOCC(=O)NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C22H25FN6O5/c1-32-14-21(30)25-13-22(31)29-7-5-28(6-8-29)19-3-2-15(10-17(19)23)18-11-16(34-26-18)12-24-20-4-9-33-27-20/h2-4,9-11H,5-8,12-14H2,1H3,(H,24,27)(H,25,30)
InChIKeyXBUMMUSWCQVOIU-UHFFFAOYSA-N
XLogP1.49
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methoxyacetamide?
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-methoxyacetamide (CID 24757423) 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-methoxyacetamide.
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-methoxyacetamide?
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-methoxyacetamide is COCC(=O)NCC(=O)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1.
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-methoxyacetamide?
The InChIKey is XBUMMUSWCQVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O5/c1-32-14-21(30)25-13-22(31)29-7-5-28(6-8-29)19-3-2-15(10-17(19)23)18-11-16(34-26-18)12-24-20-4-9-33-27-20/h2-4,9-11H,5-8,12-14H2,1H3,(H,24,27)(H,25,30).
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-methoxyacetamide?
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-methoxyacetamide has a molecular weight of 472.48 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyacetamide is sourced from PubChem (CID 24757423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).