[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C23H28N2O5S2 — CID 17477657

IUPAC[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H28N2O5S2/c1-16-19-8-14-31-22(19)7-11-25(16)23(26)17-5-9-24(10-6-17)32(27,28)18-3-4-20-21(15-18)30-13-2-12-29-20/h3-4,8,14-17H,2,5-7,9-13H2,1H3
InChIKeyLCNGPIOEBVSXGO-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.46
Rot. Bonds3

About [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 17477657) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID17477657
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H28N2O5S2/c1-16-19-8-14-31-22(19)7-11-25(16)23(26)17-5-9-24(10-6-17)32(27,28)18-3-4-20-21(15-18)30-13-2-12-29-20/h3-4,8,14-17H,2,5-7,9-13H2,1H3
InChIKeyLCNGPIOEBVSXGO-UHFFFAOYSA-N
XLogP3.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone with MolForge

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 45281699
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
CID 22110025

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 17477657) is [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CC1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is LCNGPIOEBVSXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-16-19-8-14-31-22(19)7-11-25(16)23(26)17-5-9-24(10-6-17)32(27,28)18-3-4-20-21(15-18)30-13-2-12-29-20/h3-4,8,14-17H,2,5-7,9-13H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 476.62 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 17477657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).