2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone

C24H27NO4S — CID 33185662

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
SMILESC[C@H]1CCc2c(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)csc2C1
InChIInChI=1S/C24H27NO4S/c1-15-2-4-18-19(14-30-22(18)12-15)24(27)25-8-6-16(7-9-25)23(26)17-3-5-20-21(13-17)29-11-10-28-20/h3,5,13-16H,2,4,6-12H2,1H3/t15-/m0/s1
InChIKeyLARSLXDITCYDPL-HNNXBMFYSA-N
MW425.55 g/mol
LogP4.38
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 33185662) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
PubChem CID33185662
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
SMILESC[C@H]1CCc2c(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)csc2C1
InChIInChI=1S/C24H27NO4S/c1-15-2-4-18-19(14-30-22(18)12-15)24(27)25-8-6-16(7-9-25)23(26)17-3-5-20-21(13-17)29-11-10-28-20/h3,5,13-16H,2,4,6-12H2,1H3/t15-/m0/s1
InChIKeyLARSLXDITCYDPL-HNNXBMFYSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 7872422
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25482181
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
ethyl 4-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazine-1-carboxylate
CID 78795941
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33369256
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
[4-(cyclopropylmethylamino)piperidin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119624612
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 16613531

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone (CID 33185662) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone is C[C@H]1CCc2c(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)csc2C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is LARSLXDITCYDPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-15-2-4-18-19(14-30-22(18)12-15)24(27)25-8-6-16(7-9-25)23(26)17-3-5-20-21(13-17)29-11-10-28-20/h3,5,13-16H,2,4,6-12H2,1H3/t15-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 425.55 g/mol, XLogP of 4.38, 3 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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 33185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).