N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

C19H21N4O5S2+ — CID 2397612

IUPACN-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H20N4O5S2/c20-12-14-3-10-29-19(14)21-18(24)13-22-4-6-23(7-5-22)30(25,26)15-1-2-16-17(11-15)28-9-8-27-16/h1-3,10-11H,4-9,13H2,(H,21,24)/p+1
InChIKeyZIPXKEJNUYANSA-UHFFFAOYSA-O
MW449.53 g/mol
LogP-0.08
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2397612) has the molecular formula C19H21N4O5S2+ and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2397612
Molecular FormulaC19H21N4O5S2+
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H20N4O5S2/c20-12-14-3-10-29-19(14)21-18(24)13-22-4-6-23(7-5-22)30(25,26)15-1-2-16-17(11-15)28-9-8-27-16/h1-3,10-11H,4-9,13H2,(H,21,24)/p+1
InChIKeyZIPXKEJNUYANSA-UHFFFAOYSA-O
XLogP-0.08
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29331188
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2400490
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
N-(3-cyanothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2508369
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
N-(3-cyanothiophen-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2105108
N-(3-cyanothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2402942
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4855852
N-(3-cyanothiophen-2-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023310

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (CID 2397612) is N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is N#Cc1ccsc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is ZIPXKEJNUYANSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O5S2/c20-12-14-3-10-29-19(14)21-18(24)13-22-4-6-23(7-5-22)30(25,26)15-1-2-16-17(11-15)28-9-8-27-16/h1-3,10-11H,4-9,13H2,(H,21,24)/p+1.
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 449.53 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2397612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).