1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea

C28H26FN7O2S — CID 87127711

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)c(F)c3)ccn2)cn1
InChIInChI=1S/C28H26FN7O2S/c1-35-17-18(16-31-35)25-15-21(9-10-30-25)38-20-6-8-23(22(29)14-20)32-27(37)34-28-33-24-7-5-19(13-26(24)39-28)36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12H2,1H3,(H2,32,33,34,37)
InChIKeyDJSPPTJUOYLNQV-UHFFFAOYSA-N
MW543.63 g/mol
LogP6.66
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 87127711) has the molecular formula C28H26FN7O2S and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea
PubChem CID87127711
Molecular FormulaC28H26FN7O2S
Molecular Weight543.63 g/mol
Exact Mass543.19
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)c(F)c3)ccn2)cn1
InChIInChI=1S/C28H26FN7O2S/c1-35-17-18(16-31-35)25-15-21(9-10-30-25)38-20-6-8-23(22(29)14-20)32-27(37)34-28-33-24-7-5-19(13-26(24)39-28)36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12H2,1H3,(H2,32,33,34,37)
InChIKeyDJSPPTJUOYLNQV-UHFFFAOYSA-N
XLogP6.66
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea (CID 87127711) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is DJSPPTJUOYLNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c1-35-17-18(16-31-35)25-15-21(9-10-30-25)38-20-6-8-23(22(29)14-20)32-27(37)34-28-33-24-7-5-19(13-26(24)39-28)36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12H2,1H3,(H2,32,33,34,37).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 543.63 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87127711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).