5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C19H23FN2OS — CID 150951262

IUPAC5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C19H23FN2OS/c1-14(8-17-12-24-13-21-17)10-22-6-4-19(5-7-22)18-9-16(20)3-2-15(18)11-23-19/h2-3,9,12-14H,4-8,10-11H2,1H3
InChIKeyLKDLTRTVDDHISZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.98
Rot. Bonds4

About 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]

5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 150951262) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID150951262
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C19H23FN2OS/c1-14(8-17-12-24-13-21-17)10-22-6-4-19(5-7-22)18-9-16(20)3-2-15(18)11-23-19/h2-3,9,12-14H,4-8,10-11H2,1H3
InChIKeyLKDLTRTVDDHISZ-UHFFFAOYSA-N
XLogP3.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 150951262) is 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is LKDLTRTVDDHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-14(8-17-12-24-13-21-17)10-22-6-4-19(5-7-22)18-9-16(20)3-2-15(18)11-23-19/h2-3,9,12-14H,4-8,10-11H2,1H3.
What are the key properties of 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 346.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1'-[2-methyl-3-(1,3-thiazol-4-yl)propyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 150951262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).