N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine

C20H19FN4OS — CID 25120638

IUPACN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine
SMILESCCCCCc1nc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2o1
InChIInChI=1S/C20H19FN4OS/c1-2-3-4-7-17-24-15-9-8-14(11-16(15)26-17)23-20-25-18(19(21)27-20)13-6-5-10-22-12-13/h5-6,8-12H,2-4,7H2,1H3,(H,23,25)
InChIKeyHERBHDQCZAVTIS-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.96
Rot. Bonds7

About N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine

N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine (PubChem CID 25120638) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine
PubChem CID25120638
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine
SMILESCCCCCc1nc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2o1
InChIInChI=1S/C20H19FN4OS/c1-2-3-4-7-17-24-15-9-8-14(11-16(15)26-17)23-20-25-18(19(21)27-20)13-6-5-10-22-12-13/h5-6,8-12H,2-4,7H2,1H3,(H,23,25)
InChIKeyHERBHDQCZAVTIS-UHFFFAOYSA-N
XLogP5.96
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.96
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-pentyl-1,3-benzoxazol-6-amine?
The IUPAC name of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine (CID 25120638) is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine is CCCCCc1nc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2o1.
What is the InChIKey of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine?
The InChIKey is HERBHDQCZAVTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-3-4-7-17-24-15-9-8-14(11-16(15)26-17)23-20-25-18(19(21)27-20)13-6-5-10-22-12-13/h5-6,8-12H,2-4,7H2,1H3,(H,23,25).
What are the key properties of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine?
N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-2-pentyl-1,3-benzoxazol-6-amine has a molecular weight of 382.46 g/mol, XLogP of 5.96, 7 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-pentyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 25120638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).