5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine

C25H30FN5OS — CID 166120332

IUPAC5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(C5CCN(C)CC5)cn4)s3)cc21
InChIInChI=1S/C25H30FN5OS/c1-16(2)31-10-11-32-24-20(26)12-19(13-21(24)31)22-15-28-25(33-22)29-23-5-4-18(14-27-23)17-6-8-30(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,27,28,29)
InChIKeyBLXWYOOLSGXECT-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.50
Rot. Bonds5

About 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine

5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 166120332) has the molecular formula C25H30FN5OS and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID166120332
Molecular FormulaC25H30FN5OS
Molecular Weight467.61 g/mol
Exact Mass467.22
IUPAC Name5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(C5CCN(C)CC5)cn4)s3)cc21
InChIInChI=1S/C25H30FN5OS/c1-16(2)31-10-11-32-24-20(26)12-19(13-21(24)31)22-15-28-25(33-22)29-23-5-4-18(14-27-23)17-6-8-30(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,27,28,29)
InChIKeyBLXWYOOLSGXECT-UHFFFAOYSA-N
XLogP5.50
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine (CID 166120332) is 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine is CC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(C5CCN(C)CC5)cn4)s3)cc21.
What is the InChIKey of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is BLXWYOOLSGXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5OS/c1-16(2)31-10-11-32-24-20(26)12-19(13-21(24)31)22-15-28-25(33-22)29-23-5-4-18(14-27-23)17-6-8-30(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,27,28,29).
What are the key properties of 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine?
5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 467.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 166120332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).