1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one

C22H26FN3O2S — CID 11618536

IUPAC1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESO=C(C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)N1CCC1
InChIInChI=1S/C22H26FN3O2S/c23-18-3-2-16-13-28-22(20(16)11-18)4-8-25(9-5-22)12-17(10-19-14-29-15-24-19)21(27)26-6-1-7-26/h2-3,11,14-15,17H,1,4-10,12-13H2
InChIKeyDCRSKVSIBBZPGM-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.19
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one

1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 11618536) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID11618536
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESO=C(C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)N1CCC1
InChIInChI=1S/C22H26FN3O2S/c23-18-3-2-16-13-28-22(20(16)11-18)4-8-25(9-5-22)12-17(10-19-14-29-15-24-19)21(27)26-6-1-7-26/h2-3,11,14-15,17H,1,4-10,12-13H2
InChIKeyDCRSKVSIBBZPGM-UHFFFAOYSA-N
XLogP3.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 11618536) is 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one is O=C(C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is DCRSKVSIBBZPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-18-3-2-16-13-28-22(20(16)11-18)4-8-25(9-5-22)12-17(10-19-14-29-15-24-19)21(27)26-6-1-7-26/h2-3,11,14-15,17H,1,4-10,12-13H2.
What are the key properties of 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one?
1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 415.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 11618536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).