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

C20H26FN5O4 — CID 23661358

IUPACethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3cc(C)no3)c2)CC1
InChIInChI=1S/C20H26FN5O4/c1-3-29-20(28)26-8-6-25(7-9-26)13-15-4-5-17(21)16(11-15)12-22-19(27)23-18-10-14(2)24-30-18/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyKKCAEPYFCUMLAH-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 23661358) has the molecular formula C20H26FN5O4 and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID23661358
Molecular FormulaC20H26FN5O4
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Nameethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3cc(C)no3)c2)CC1
InChIInChI=1S/C20H26FN5O4/c1-3-29-20(28)26-8-6-25(7-9-26)13-15-4-5-17(21)16(11-15)12-22-19(27)23-18-10-14(2)24-30-18/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H2,22,23,27)
InChIKeyKKCAEPYFCUMLAH-UHFFFAOYSA-N
XLogP2.72
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24616750
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720422
[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid
CID 67217583
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
1-(furan-3-ylmethyl)-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 154857494
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55842443
ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531509
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
(2R)-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 95148704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 23661358) is ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3cc(C)no3)c2)CC1.
What is the InChIKey of ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KKCAEPYFCUMLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4/c1-3-29-20(28)26-8-6-25(7-9-26)13-15-4-5-17(21)16(11-15)12-22-19(27)23-18-10-14(2)24-30-18/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 23661358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).