1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea

C23H26FN5O3S — CID 59733138

IUPAC1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1cccc(F)c1Oc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C23H26FN5O3S/c1-28-9-11-29(12-10-28)15-16-6-7-18(26-22(30)27-23-25-8-13-33-23)20(14-16)32-21-17(24)4-3-5-19(21)31-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,26,27,30)
InChIKeyBAPWFMRYDXVYFD-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 59733138) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID59733138
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCOc1cccc(F)c1Oc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C23H26FN5O3S/c1-28-9-11-29(12-10-28)15-16-6-7-18(26-22(30)27-23-25-8-13-33-23)20(14-16)32-21-17(24)4-3-5-19(21)31-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,26,27,30)
InChIKeyBAPWFMRYDXVYFD-UHFFFAOYSA-N
XLogP4.47
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea (CID 59733138) is 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea is COc1cccc(F)c1Oc1cc(CN2CCN(C)CC2)ccc1NC(=O)Nc1nccs1.
What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is BAPWFMRYDXVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-28-9-11-29(12-10-28)15-16-6-7-18(26-22(30)27-23-25-8-13-33-23)20(14-16)32-21-17(24)4-3-5-19(21)31-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 471.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-6-methoxyphenoxy)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 59733138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).