[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C28H30ClFN2O5S — CID 25204788

IUPAC[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc2c1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C28H30ClFN2O5S/c29-23-16-22-24(17-25(23)36-21-8-10-31(11-9-21)20-2-1-3-20)37-27(26(22)18-4-6-19(30)7-5-18)28(33)32-12-14-38(34,35)15-13-32/h4-7,16-17,20-21H,1-3,8-15H2
InChIKeyYWCWHFLNZDRUHS-UHFFFAOYSA-N
MW561.08 g/mol
LogP5.16
Rot. Bonds5

About [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 25204788) has the molecular formula C28H30ClFN2O5S and a molecular weight of 561.08 g/mol. Its IUPAC name is [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID25204788
Molecular FormulaC28H30ClFN2O5S
Molecular Weight561.08 g/mol
Exact Mass560.15
IUPAC Name[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc2c1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C28H30ClFN2O5S/c29-23-16-22-24(17-25(23)36-21-8-10-31(11-9-21)20-2-1-3-20)37-27(26(22)18-4-6-19(30)7-5-18)28(33)32-12-14-38(34,35)15-13-32/h4-7,16-17,20-21H,1-3,8-15H2
InChIKeyYWCWHFLNZDRUHS-UHFFFAOYSA-N
XLogP5.16
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Related Compounds

[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-methyl-1-benzofuran-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 68727205
[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 68878236
4-(2-chloro-4-fluorophenoxy)-1-piperidin-4-ylpiperidine
CID 23102803
(4-chlorophenyl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90616739
[6-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 68795223
(2-chloro-4-fluorophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616295
[5-chloro-2-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-thiomorpholin-4-ylmethanone
CID 42384375
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530163
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171911644
(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819175
[5-chloro-2-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 72873323
5-chloro-2-(1-cyclopentylpiperidin-4-yl)oxy-N-(oxan-4-yl)benzamide
CID 26320596

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 25204788) is [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1oc2cc(OC3CCN(C4CCC4)CC3)c(Cl)cc2c1-c1ccc(F)cc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is YWCWHFLNZDRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O5S/c29-23-16-22-24(17-25(23)36-21-8-10-31(11-9-21)20-2-1-3-20)37-27(26(22)18-4-6-19(30)7-5-18)28(33)32-12-14-38(34,35)15-13-32/h4-7,16-17,20-21H,1-3,8-15H2.
What are the key properties of [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 561.08 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(1-cyclobutylpiperidin-4-yl)oxy-3-(4-fluorophenyl)-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 25204788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).