3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile

C20H19FN4OS — CID 91603902

IUPAC3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile
SMILESCCCCCOc1c(C#N)cccc1Nc1nc(-c2cccnc2)c(F)s1
InChIInChI=1S/C20H19FN4OS/c1-2-3-4-11-26-18-14(12-22)7-5-9-16(18)24-20-25-17(19(21)27-20)15-8-6-10-23-13-15/h5-10,13H,2-4,11H2,1H3,(H,24,25)
InChIKeyJEHWTUXKFIEEDS-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.53
Rot. Bonds8

About 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile

3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile (PubChem CID 91603902) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile.

Molecular Properties

Compound Name3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile
PubChem CID91603902
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile
SMILESCCCCCOc1c(C#N)cccc1Nc1nc(-c2cccnc2)c(F)s1
InChIInChI=1S/C20H19FN4OS/c1-2-3-4-11-26-18-14(12-22)7-5-9-16(18)24-20-25-17(19(21)27-20)15-8-6-10-23-13-15/h5-10,13H,2-4,11H2,1H3,(H,24,25)
InChIKeyJEHWTUXKFIEEDS-UHFFFAOYSA-N
XLogP5.53
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.53
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 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile?
The IUPAC name of 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile (CID 91603902) is 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile.
What is the SMILES notation for 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile?
The canonical SMILES for 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile is CCCCCOc1c(C#N)cccc1Nc1nc(-c2cccnc2)c(F)s1.
What is the InChIKey of 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile?
The InChIKey is JEHWTUXKFIEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-3-4-11-26-18-14(12-22)7-5-9-16(18)24-20-25-17(19(21)27-20)15-8-6-10-23-13-15/h5-10,13H,2-4,11H2,1H3,(H,24,25).
What are the key properties of 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile?
3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile has a molecular weight of 382.46 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-2-pentoxybenzonitrile is sourced from PubChem (CID 91603902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).