[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C18H17FN4OS2 — CID 54577107

IUPAC[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1nccs1)C2
InChIInChI=1S/C18H17FN4OS2/c19-18(17-20-3-4-25-17)6-13-1-2-14(7-18)23(13)16(24)11-5-15(26-10-11)12-8-21-22-9-12/h3-5,8-10,13-14H,1-2,6-7H2,(H,21,22)
InChIKeyLLMMUNGNWDYZAS-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.23
Rot. Bonds3

About [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 54577107) has the molecular formula C18H17FN4OS2 and a molecular weight of 388.49 g/mol. Its IUPAC name is [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID54577107
Molecular FormulaC18H17FN4OS2
Molecular Weight388.49 g/mol
Exact Mass388.08
IUPAC Name[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1nccs1)C2
InChIInChI=1S/C18H17FN4OS2/c19-18(17-20-3-4-25-17)6-13-1-2-14(7-18)23(13)16(24)11-5-15(26-10-11)12-8-21-22-9-12/h3-5,8-10,13-14H,1-2,6-7H2,(H,21,22)
InChIKeyLLMMUNGNWDYZAS-UHFFFAOYSA-N
XLogP4.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 54577107) is [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1nccs1)C2.
What is the InChIKey of [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is LLMMUNGNWDYZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS2/c19-18(17-20-3-4-25-17)6-13-1-2-14(7-18)23(13)16(24)11-5-15(26-10-11)12-8-21-22-9-12/h3-5,8-10,13-14H,1-2,6-7H2,(H,21,22).
What are the key properties of [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 388.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-(1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 54577107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).