2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone

C23H27NO4S — CID 33184971

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESCCCc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)sc1C
InChIInChI=1S/C23H27NO4S/c1-3-4-17-14-21(29-15(17)2)23(26)24-9-7-16(8-10-24)22(25)18-5-6-19-20(13-18)28-12-11-27-19/h5-6,13-14,16H,3-4,7-12H2,1-2H3
InChIKeyKXXRNIZSAMTRBS-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.52
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 33184971) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID33184971
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESCCCc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)sc1C
InChIInChI=1S/C23H27NO4S/c1-3-4-17-14-21(29-15(17)2)23(26)24-9-7-16(8-10-24)22(25)18-5-6-19-20(13-18)28-12-11-27-19/h5-6,13-14,16H,3-4,7-12H2,1-2H3
InChIKeyKXXRNIZSAMTRBS-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410677
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
azetidin-1-yl-(5-methyl-4-propylthiophen-2-yl)methanone
CID 39959347
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
CID 95187154
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperidin-4-yl]methanone
CID 55624694
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
CID 106671858
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
CID 63107136

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone (CID 33184971) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone is CCCc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)sc1C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is KXXRNIZSAMTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-4-17-14-21(29-15(17)2)23(26)24-9-7-16(8-10-24)22(25)18-5-6-19-20(13-18)28-12-11-27-19/h5-6,13-14,16H,3-4,7-12H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 33184971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).