[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C21H21N3O7S2 — CID 29331188

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21N3O7S2/c22-12-15-5-10-32-20(15)23-19(25)13-31-21(26)14-3-6-24(7-4-14)33(27,28)16-1-2-17-18(11-16)30-9-8-29-17/h1-2,5,10-11,14H,3-4,6-9,13H2,(H,23,25)
InChIKeySVAQIYPHALOCKG-UHFFFAOYSA-N
MW491.55 g/mol
LogP1.97
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 29331188) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID29331188
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21N3O7S2/c22-12-15-5-10-32-20(15)23-19(25)13-31-21(26)14-3-6-24(7-4-14)33(27,28)16-1-2-17-18(11-16)30-9-8-29-17/h1-2,5,10-11,14H,3-4,6-9,13H2,(H,23,25)
InChIKeySVAQIYPHALOCKG-UHFFFAOYSA-N
XLogP1.97
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2397612
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 71901848
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24982035
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697703
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 43028707
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 29331188) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is SVAQIYPHALOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c22-12-15-5-10-32-20(15)23-19(25)13-31-21(26)14-3-6-24(7-4-14)33(27,28)16-1-2-17-18(11-16)30-9-8-29-17/h1-2,5,10-11,14H,3-4,6-9,13H2,(H,23,25).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 29331188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).