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

C18H22FN5O4 — CID 11718091

IUPACmethyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3nc(C)co3)c2)CC1
InChIInChI=1S/C18H22FN5O4/c1-12-11-28-17(20-12)22-16(25)21-15-9-13(3-4-14(15)19)10-23-5-7-24(8-6-23)18(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,25)
InChIKeyGWZCUDAJXSMBON-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.65
Rot. Bonds4

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

methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11718091) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID11718091
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Namemethyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3nc(C)co3)c2)CC1
InChIInChI=1S/C18H22FN5O4/c1-12-11-28-17(20-12)22-16(25)21-15-9-13(3-4-14(15)19)10-23-5-7-24(8-6-23)18(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,25)
InChIKeyGWZCUDAJXSMBON-UHFFFAOYSA-N
XLogP2.65
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 11718091) is methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3nc(C)co3)c2)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GWZCUDAJXSMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-12-11-28-17(20-12)22-16(25)21-15-9-13(3-4-14(15)19)10-23-5-7-24(8-6-23)18(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,20,21,22,25).
What are the key properties of methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.65, 4 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-[(4-methyl-1,3-oxazol-2-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11718091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).