methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C18H24FN5O4 — CID 70328929

IUPACmethyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)NC3=NOC(C)C3)c2)CC1
InChIInChI=1S/C18H24FN5O4/c1-12-9-16(22-28-12)21-17(25)20-15-10-13(3-4-14(15)19)11-23-5-7-24(8-6-23)18(26)27-2/h3-4,10,12H,5-9,11H2,1-2H3,(H2,20,21,22,25)
InChIKeyNVBKFJWGCUGGDF-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.95
Rot. Bonds3

About methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 70328929) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID70328929
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Namemethyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)NC3=NOC(C)C3)c2)CC1
InChIInChI=1S/C18H24FN5O4/c1-12-9-16(22-28-12)21-17(25)20-15-10-13(3-4-14(15)19)11-23-5-7-24(8-6-23)18(26)27-2/h3-4,10,12H,5-9,11H2,1-2H3,(H2,20,21,22,25)
InChIKeyNVBKFJWGCUGGDF-UHFFFAOYSA-N
XLogP1.95
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 30725889
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 70328929) is methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(NC(=O)NC3=NOC(C)C3)c2)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NVBKFJWGCUGGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O4/c1-12-9-16(22-28-12)21-17(25)20-15-10-13(3-4-14(15)19)11-23-5-7-24(8-6-23)18(26)27-2/h3-4,10,12H,5-9,11H2,1-2H3,(H2,20,21,22,25).
What are the key properties of methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70328929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).