N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine

C20H20FN5O2S — CID 25120277

IUPACN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine
SMILESCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1
InChIInChI=1S/C20H20FN5O2S/c1-3-4-5-6-16-25-14-9-13(7-8-15(14)28-16)24-20-26-17(18(21)29-20)12-10-22-19(27-2)23-11-12/h7-11H,3-6H2,1-2H3,(H,24,26)
InChIKeyYWOZIHDOUSUUMG-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.37
Rot. Bonds8

About N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine

N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine (PubChem CID 25120277) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine
PubChem CID25120277
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine
SMILESCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1
InChIInChI=1S/C20H20FN5O2S/c1-3-4-5-6-16-25-14-9-13(7-8-15(14)28-16)24-20-26-17(18(21)29-20)12-10-22-19(27-2)23-11-12/h7-11H,3-6H2,1-2H3,(H,24,26)
InChIKeyYWOZIHDOUSUUMG-UHFFFAOYSA-N
XLogP5.37
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine (CID 25120277) is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine is CCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1.
What is the InChIKey of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine?
The InChIKey is YWOZIHDOUSUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-3-4-5-6-16-25-14-9-13(7-8-15(14)28-16)24-20-26-17(18(21)29-20)12-10-22-19(27-2)23-11-12/h7-11H,3-6H2,1-2H3,(H,24,26).
What are the key properties of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine?
N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine has a molecular weight of 413.48 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-pentyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 25120277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).