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

C22H24FN5O2S — CID 25120278

IUPACN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
SMILESCCCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1
InChIInChI=1S/C22H24FN5O2S/c1-3-4-5-6-7-8-18-27-16-11-15(9-10-17(16)30-18)26-22-28-19(20(23)31-22)14-12-24-21(29-2)25-13-14/h9-13H,3-8H2,1-2H3,(H,26,28)
InChIKeyHPMDDZJUOHOYPC-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.15
Rot. Bonds10

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

N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine (PubChem CID 25120278) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
PubChem CID25120278
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC NameN-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
SMILESCCCCCCCc1nc2cc(Nc3nc(-c4cnc(OC)nc4)c(F)s3)ccc2o1
InChIInChI=1S/C22H24FN5O2S/c1-3-4-5-6-7-8-18-27-16-11-15(9-10-17(16)30-18)26-22-28-19(20(23)31-22)14-12-24-21(29-2)25-13-14/h9-13H,3-8H2,1-2H3,(H,26,28)
InChIKeyHPMDDZJUOHOYPC-UHFFFAOYSA-N
XLogP6.15
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.15
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-heptyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine (CID 25120278) is N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-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-heptyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine is CCCCCCCc1nc2cc(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-heptyl-1,3-benzoxazol-5-amine?
The InChIKey is HPMDDZJUOHOYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-3-4-5-6-7-8-18-27-16-11-15(9-10-17(16)30-18)26-22-28-19(20(23)31-22)14-12-24-21(29-2)25-13-14/h9-13H,3-8H2,1-2H3,(H,26,28).
What are the key properties of N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine?
N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine has a molecular weight of 441.53 g/mol, XLogP of 6.15, 10 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-heptyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 25120278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).