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

C22H27N4O6S2+ — CID 2400490

IUPAC2-[[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
SMILESNC(=O)c1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2
InChIInChI=1S/C22H26N4O6S2/c23-21(28)20-15-2-1-3-18(15)33-22(20)24-19(27)13-25-6-8-26(9-7-25)34(29,30)14-4-5-16-17(12-14)32-11-10-31-16/h4-5,12H,1-3,6-11,13H2,(H2,23,28)(H,24,27)/p+1
InChIKeyZBZYPMQCLDTWFH-UHFFFAOYSA-O
MW507.61 g/mol
LogP-0.37
Rot. Bonds6

About 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

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 (PubChem CID 2400490) has the molecular formula C22H27N4O6S2+ and a molecular weight of 507.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2400490
Molecular FormulaC22H27N4O6S2+
Molecular Weight507.61 g/mol
Exact Mass507.14
IUPAC Name2-[[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
SMILESNC(=O)c1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2
InChIInChI=1S/C22H26N4O6S2/c23-21(28)20-15-2-1-3-18(15)33-22(20)24-19(27)13-25-6-8-26(9-7-25)34(29,30)14-4-5-16-17(12-14)32-11-10-31-16/h4-5,12H,1-3,6-11,13H2,(H2,23,28)(H,24,27)/p+1
InChIKeyZBZYPMQCLDTWFH-UHFFFAOYSA-O
XLogP-0.37
TPSA132.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 41209589
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-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6988717
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8547349
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41040702
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
2-[[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9450945
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 28866161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2.
What is the InChIKey of 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?
The InChIKey is ZBZYPMQCLDTWFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O6S2/c23-21(28)20-15-2-1-3-18(15)33-22(20)24-19(27)13-25-6-8-26(9-7-25)34(29,30)14-4-5-16-17(12-14)32-11-10-31-16/h4-5,12H,1-3,6-11,13H2,(H2,23,28)(H,24,27)/p+1.
What are the key properties of 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?
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 has a molecular weight of 507.61 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2400490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).