N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

C18H22FN5O4S — CID 91592534

IUPACN-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=CC(CNc4ccon4)ON3)cc2F)CC1
InChIInChI=1S/C18H22FN5O4S/c1-29(25,26)24-7-5-23(6-8-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-20-18-4-9-27-22-18/h2-4,9-11,14,21H,5-8,12H2,1H3,(H,20,22)
InChIKeyYIDKPIJODHHOHO-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.25
Rot. Bonds6

About N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (PubChem CID 91592534) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
PubChem CID91592534
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC NameN-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=CC(CNc4ccon4)ON3)cc2F)CC1
InChIInChI=1S/C18H22FN5O4S/c1-29(25,26)24-7-5-23(6-8-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-20-18-4-9-27-22-18/h2-4,9-11,14,21H,5-8,12H2,1H3,(H,20,22)
InChIKeyYIDKPIJODHHOHO-UHFFFAOYSA-N
XLogP1.25
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethoxy]-1,2-oxazole
CID 90821287
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 22014514
N-[1-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyrrolidin-3-yl]acetamide
CID 22014500
3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)benzaldehyde
CID 62992440
4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one
CID 70102784
tert-butyl 2-[3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 90737226
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 126495110
3-(carbamoylamino)-N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]propanamide
CID 24757515
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969883
(5S)-3-[3,5-difluoro-4-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 56928930
tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
CID 90749626

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The IUPAC name of N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (CID 91592534) is N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The canonical SMILES for N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is CS(=O)(=O)N1CCN(c2ccc(C3=CC(CNc4ccon4)ON3)cc2F)CC1.
What is the InChIKey of N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The InChIKey is YIDKPIJODHHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-29(25,26)24-7-5-23(6-8-24)17-3-2-13(10-15(17)19)16-11-14(28-21-16)12-20-18-4-9-27-22-18/h2-4,9-11,14,21H,5-8,12H2,1H3,(H,20,22).
What are the key properties of N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine has a molecular weight of 423.47 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 91592534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).