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

C22H23FN4OS — CID 25122037

IUPACN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine
SMILESCCCCCCCc1nc2cc(Nc3nc(-c4cccnc4)c(F)s3)ccc2o1
InChIInChI=1S/C22H23FN4OS/c1-2-3-4-5-6-9-19-26-17-13-16(10-11-18(17)28-19)25-22-27-20(21(23)29-22)15-8-7-12-24-14-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,27)
InChIKeyGDRJFXQWHQPRCO-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.74
Rot. Bonds9

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

N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine (PubChem CID 25122037) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine
PubChem CID25122037
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine
SMILESCCCCCCCc1nc2cc(Nc3nc(-c4cccnc4)c(F)s3)ccc2o1
InChIInChI=1S/C22H23FN4OS/c1-2-3-4-5-6-9-19-26-17-13-16(10-11-18(17)28-19)25-22-27-20(21(23)29-22)15-8-7-12-24-14-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,27)
InChIKeyGDRJFXQWHQPRCO-UHFFFAOYSA-N
XLogP6.74
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine (CID 25122037) is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine is CCCCCCCc1nc2cc(Nc3nc(-c4cccnc4)c(F)s3)ccc2o1.
What is the InChIKey of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine?
The InChIKey is GDRJFXQWHQPRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-2-3-4-5-6-9-19-26-17-13-16(10-11-18(17)28-19)25-22-27-20(21(23)29-22)15-8-7-12-24-14-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,27).
What are the key properties of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine?
N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine has a molecular weight of 410.52 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-heptyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 25122037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).