2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

C21H29N3OS+2 — CID 9035713

IUPAC2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C21H27N3OS/c25-21(22-11-10-20-9-5-17-26-20)18-24-15-13-23(14-16-24)12-4-8-19-6-2-1-3-7-19/h1-9,17H,10-16,18H2,(H,22,25)/p+2/b8-4+
InChIKeyKOSKJEFFYAIHAV-XBXARRHUSA-P
MW371.55 g/mol
LogP-0.10
Rot. Bonds8

About 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 9035713) has the molecular formula C21H29N3OS+2 and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID9035713
Molecular FormulaC21H29N3OS+2
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCCc1cccs1
InChIInChI=1S/C21H27N3OS/c25-21(22-11-10-20-9-5-17-26-20)18-24-15-13-23(14-16-24)12-4-8-19-6-2-1-3-7-19/h1-9,17H,10-16,18H2,(H,22,25)/p+2/b8-4+
InChIKeyKOSKJEFFYAIHAV-XBXARRHUSA-P
XLogP-0.10
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide with MolForge

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Related Compounds

N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
1-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8557188
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028215
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028497
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9027655
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256
N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 27770371
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 9035713) is 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCCc1cccs1.
What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is KOSKJEFFYAIHAV-XBXARRHUSA-P. The full InChI is InChI=1S/C21H27N3OS/c25-21(22-11-10-20-9-5-17-26-20)18-24-15-13-23(14-16-24)12-4-8-19-6-2-1-3-7-19/h1-9,17H,10-16,18H2,(H,22,25)/p+2/b8-4+.
What are the key properties of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 371.55 g/mol, XLogP of -0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 9035713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).