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

C22H28N2O5S — CID 68878236

IUPAC[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2o1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H28N2O5S/c25-22(24-10-12-30(26,27)13-11-24)21-15-16-14-19(4-5-20(16)29-21)28-18-6-8-23(9-7-18)17-2-1-3-17/h4-5,14-15,17-18H,1-3,6-13H2
InChIKeyXBAJABUTLXJQKC-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.70
Rot. Bonds4

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

[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 68878236) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID68878236
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2o1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H28N2O5S/c25-22(24-10-12-30(26,27)13-11-24)21-15-16-14-19(4-5-20(16)29-21)28-18-6-8-23(9-7-18)17-2-1-3-17/h4-5,14-15,17-18H,1-3,6-13H2
InChIKeyXBAJABUTLXJQKC-UHFFFAOYSA-N
XLogP2.70
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 68795223
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618
[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
1-benzofuran-2-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53235473
N-[5-(1-cyclopropylpiperidin-4-yl)oxy-1-benzofuran-2-yl]formamide
CID 141101818
[4-[1-(oxan-4-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26314860
(4-cyclopentylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69067801
5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 143807330
(5-methyl-1-benzofuran-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119061394
1-benzofuran-2-yl-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566033
(5-methoxy-1-benzofuran-2-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257503
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877254

Frequently Asked Questions

What is the IUPAC name of [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 68878236) is [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2o1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is XBAJABUTLXJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c25-22(24-10-12-30(26,27)13-11-24)21-15-16-14-19(4-5-20(16)29-21)28-18-6-8-23(9-7-18)17-2-1-3-17/h4-5,14-15,17-18H,1-3,6-13H2.
What are the key properties of [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 432.54 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-cyclobutylpiperidin-4-yl)oxy-1-benzofuran-2-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 68878236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).