N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C21H26N2O5S2 — CID 34075315

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H26N2O5S2/c1-2-30(25,26)22-9-7-16(8-10-22)21(24)23(15-18-4-3-13-29-18)17-5-6-19-20(14-17)28-12-11-27-19/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyCMUIHULWNLFHMW-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.11
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 34075315) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID34075315
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H26N2O5S2/c1-2-30(25,26)22-9-7-16(8-10-22)21(24)23(15-18-4-3-13-29-18)17-5-6-19-20(14-17)28-12-11-27-19/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyCMUIHULWNLFHMW-UHFFFAOYSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 119688519
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 41174060
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-3-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46568124
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 98967129
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 51656563
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 95785975
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 17430300
2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 78825203
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 18138005

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 34075315) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is CMUIHULWNLFHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-2-30(25,26)22-9-7-16(8-10-22)21(24)23(15-18-4-3-13-29-18)17-5-6-19-20(14-17)28-12-11-27-19/h3-6,13-14,16H,2,7-12,15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 34075315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).