[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone

C23H20FN3O2S — CID 66968530

IUPAC[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ncsc1-c1ccccn1)N1CCCC[C@H]1Cc1cc2cc(F)ccc2o1
InChIInChI=1S/C23H20FN3O2S/c24-16-7-8-20-15(11-16)12-18(29-20)13-17-5-2-4-10-27(17)23(28)21-22(30-14-26-21)19-6-1-3-9-25-19/h1,3,6-9,11-12,14,17H,2,4-5,10,13H2/t17-/m0/s1
InChIKeyJULOPVLCJSRSMV-KRWDZBQOSA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds4

About [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone

[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 66968530) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID66968530
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1ncsc1-c1ccccn1)N1CCCC[C@H]1Cc1cc2cc(F)ccc2o1
InChIInChI=1S/C23H20FN3O2S/c24-16-7-8-20-15(11-16)12-18(29-20)13-17-5-2-4-10-27(17)23(28)21-22(30-14-26-21)19-6-1-3-9-25-19/h1,3,6-9,11-12,14,17H,2,4-5,10,13H2/t17-/m0/s1
InChIKeyJULOPVLCJSRSMV-KRWDZBQOSA-N
XLogP5.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone (CID 66968530) is [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone is O=C(c1ncsc1-c1ccccn1)N1CCCC[C@H]1Cc1cc2cc(F)ccc2o1.
What is the InChIKey of [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is JULOPVLCJSRSMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-16-7-8-20-15(11-16)12-18(29-20)13-17-5-2-4-10-27(17)23(28)21-22(30-14-26-21)19-6-1-3-9-25-19/h1,3,6-9,11-12,14,17H,2,4-5,10,13H2/t17-/m0/s1.
What are the key properties of [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
[(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-(5-pyridin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 66968530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).