1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea

C23H24BrFN6O2S — CID 171407723

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCNC(=O)C3)c(F)c2)n1
InChIInChI=1S/C23H24BrFN6O2S/c1-23(2,15-3-5-16(24)6-4-15)18-13-34-22(29-18)30-21(33)28-11-14-9-17(25)20(27-10-14)31-8-7-26-19(32)12-31/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,32)(H2,28,29,30,33)
InChIKeyCFSXIFFXAXFXSF-UHFFFAOYSA-N
MW547.45 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 171407723) has the molecular formula C23H24BrFN6O2S and a molecular weight of 547.45 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID171407723
Molecular FormulaC23H24BrFN6O2S
Molecular Weight547.45 g/mol
Exact Mass546.08
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCNC(=O)C3)c(F)c2)n1
InChIInChI=1S/C23H24BrFN6O2S/c1-23(2,15-3-5-16(24)6-4-15)18-13-34-22(29-18)30-21(33)28-11-14-9-17(25)20(27-10-14)31-8-7-26-19(32)12-31/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,32)(H2,28,29,30,33)
InChIKeyCFSXIFFXAXFXSF-UHFFFAOYSA-N
XLogP4.02
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea (CID 171407723) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCNC(=O)C3)c(F)c2)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is CFSXIFFXAXFXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN6O2S/c1-23(2,15-3-5-16(24)6-4-15)18-13-34-22(29-18)30-21(33)28-11-14-9-17(25)20(27-10-14)31-8-7-26-19(32)12-31/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,26,32)(H2,28,29,30,33).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 547.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[5-fluoro-6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 171407723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).