[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H23FN4OS — CID 142567178

IUPAC[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC3CC2(CNc2cncc(F)c2)C3)c(-c2ccccc2)s1
InChIInChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)17-5-3-2-4-6-17)22(29)28-8-7-16-10-23(28,11-16)14-26-19-9-18(24)12-25-13-19/h2-6,9,12-13,16,26H,7-8,10-11,14H2,1H3
InChIKeyWMLVJAHRXYJTBH-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.76
Rot. Bonds5

About [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 142567178) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID142567178
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC3CC2(CNc2cncc(F)c2)C3)c(-c2ccccc2)s1
InChIInChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)17-5-3-2-4-6-17)22(29)28-8-7-16-10-23(28,11-16)14-26-19-9-18(24)12-25-13-19/h2-6,9,12-13,16,26H,7-8,10-11,14H2,1H3
InChIKeyWMLVJAHRXYJTBH-UHFFFAOYSA-N
XLogP4.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 142567178) is [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC3CC2(CNc2cncc(F)c2)C3)c(-c2ccccc2)s1.
What is the InChIKey of [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is WMLVJAHRXYJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-15-27-20(21(30-15)17-5-3-2-4-6-17)22(29)28-8-7-16-10-23(28,11-16)14-26-19-9-18(24)12-25-13-19/h2-6,9,12-13,16,26H,7-8,10-11,14H2,1H3.
What are the key properties of [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 142567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).