2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole

C17H20FN3S — CID 87338709

IUPAC2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole
SMILESFc1cccc(-c2cnc(N3CCN4CCCC(C4)C3)s2)c1
InChIInChI=1S/C17H20FN3S/c18-15-5-1-4-14(9-15)16-10-19-17(22-16)21-8-7-20-6-2-3-13(11-20)12-21/h1,4-5,9-10,13H,2-3,6-8,11-12H2
InChIKeyHVCBNSOYPWIAFV-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.48
Rot. Bonds2

About 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole

2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole (PubChem CID 87338709) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole
PubChem CID87338709
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole
SMILESFc1cccc(-c2cnc(N3CCN4CCCC(C4)C3)s2)c1
InChIInChI=1S/C17H20FN3S/c18-15-5-1-4-14(9-15)16-10-19-17(22-16)21-8-7-20-6-2-3-13(11-20)12-21/h1,4-5,9-10,13H,2-3,6-8,11-12H2
InChIKeyHVCBNSOYPWIAFV-UHFFFAOYSA-N
XLogP3.48
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole (CID 87338709) is 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole is Fc1cccc(-c2cnc(N3CCN4CCCC(C4)C3)s2)c1.
What is the InChIKey of 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole?
The InChIKey is HVCBNSOYPWIAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c18-15-5-1-4-14(9-15)16-10-19-17(22-16)21-8-7-20-6-2-3-13(11-20)12-21/h1,4-5,9-10,13H,2-3,6-8,11-12H2.
What are the key properties of 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole?
2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole has a molecular weight of 317.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[4.3.1]decan-4-yl)-5-(3-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 87338709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).