(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

C16H22FN3O2S — CID 131683876

IUPAC(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
SMILESO=C(N1CCCC2(COCCN(c3nccs3)C2)C1)C1(F)CC1
InChIInChI=1S/C16H22FN3O2S/c17-16(3-4-16)13(21)19-6-1-2-15(10-19)11-20(7-8-22-12-15)14-18-5-9-23-14/h5,9H,1-4,6-8,10-12H2
InChIKeyMITRHDWJSAXOKT-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.09
Rot. Bonds2

About (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone

(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (PubChem CID 131683876) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
PubChem CID131683876
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone
SMILESO=C(N1CCCC2(COCCN(c3nccs3)C2)C1)C1(F)CC1
InChIInChI=1S/C16H22FN3O2S/c17-16(3-4-16)13(21)19-6-1-2-15(10-19)11-20(7-8-22-12-15)14-18-5-9-23-14/h5,9H,1-4,6-8,10-12H2
InChIKeyMITRHDWJSAXOKT-UHFFFAOYSA-N
XLogP2.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone (CID 131683876) is (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is O=C(N1CCCC2(COCCN(c3nccs3)C2)C1)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
The InChIKey is MITRHDWJSAXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c17-16(3-4-16)13(21)19-6-1-2-15(10-19)11-20(7-8-22-12-15)14-18-5-9-23-14/h5,9H,1-4,6-8,10-12H2.
What are the key properties of (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone?
(1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone is sourced from PubChem (CID 131683876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).