1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide

C26H32N2O5S — CID 46666136

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C26H32N2O5S/c29-26(27-18-21-7-3-6-19-5-1-2-8-23(19)21)20-11-13-28(14-12-20)34(30,31)22-9-10-24-25(17-22)33-16-4-15-32-24/h1-2,5,8-10,17,20-21H,3-4,6-7,11-16,18H2,(H,27,29)
InChIKeyYGFPUWROWNFFQX-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.48
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide (PubChem CID 46666136) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
PubChem CID46666136
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C26H32N2O5S/c29-26(27-18-21-7-3-6-19-5-1-2-8-23(19)21)20-11-13-28(14-12-20)34(30,31)22-9-10-24-25(17-22)33-16-4-15-32-24/h1-2,5,8-10,17,20-21H,3-4,6-7,11-16,18H2,(H,27,29)
InChIKeyYGFPUWROWNFFQX-UHFFFAOYSA-N
XLogP3.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46570501
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-4-carboxamide
CID 55903275
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 119291466
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide (CID 46666136) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide is O=C(NCC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide?
The InChIKey is YGFPUWROWNFFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c29-26(27-18-21-7-3-6-19-5-1-2-8-23(19)21)20-11-13-28(14-12-20)34(30,31)22-9-10-24-25(17-22)33-16-4-15-32-24/h1-2,5,8-10,17,20-21H,3-4,6-7,11-16,18H2,(H,27,29).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46666136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).