1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

C16H21FN6O2 — CID 75422924

IUPAC1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2cc(F)ccc2N2CCN(C)CC2)no1
InChIInChI=1S/C16H21FN6O2/c1-11-19-15(21-25-11)10-18-16(24)20-13-9-12(17)3-4-14(13)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,20,24)
InChIKeyBACDLXLVMWCZDE-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.59
Rot. Bonds4

About 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 75422924) has the molecular formula C16H21FN6O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID75422924
Molecular FormulaC16H21FN6O2
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Name1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2cc(F)ccc2N2CCN(C)CC2)no1
InChIInChI=1S/C16H21FN6O2/c1-11-19-15(21-25-11)10-18-16(24)20-13-9-12(17)3-4-14(13)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,20,24)
InChIKeyBACDLXLVMWCZDE-UHFFFAOYSA-N
XLogP1.59
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 75422924) is 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is Cc1nc(CNC(=O)Nc2cc(F)ccc2N2CCN(C)CC2)no1.
What is the InChIKey of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is BACDLXLVMWCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O2/c1-11-19-15(21-25-11)10-18-16(24)20-13-9-12(17)3-4-14(13)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 348.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 75422924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).