N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

C17H23N3OS+2 — CID 8720462

IUPACN-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1ccccc1
InChIInChI=1S/C17H21N3OS/c21-17(18-15-5-2-1-3-6-15)14-20-10-8-19(9-11-20)13-16-7-4-12-22-16/h1-7,12H,8-11,13-14H2,(H,18,21)/p+2
InChIKeyAKYTWTCTVPLZRA-UHFFFAOYSA-P
MW317.46 g/mol
LogP-0.33
Rot. Bonds5

About N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8720462) has the molecular formula C17H23N3OS+2 and a molecular weight of 317.46 g/mol. Its IUPAC name is N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8720462
Molecular FormulaC17H23N3OS+2
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1ccccc1
InChIInChI=1S/C17H21N3OS/c21-17(18-15-5-2-1-3-6-15)14-20-10-8-19(9-11-20)13-16-7-4-12-22-16/h1-7,12H,8-11,13-14H2,(H,18,21)/p+2
InChIKeyAKYTWTCTVPLZRA-UHFFFAOYSA-P
XLogP-0.33
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-acetylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720588
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
N-(3,4-difluorophenyl)-2-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8834778
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9046873
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzamide
CID 4296629
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720792
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 8720462) is N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is AKYTWTCTVPLZRA-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H21N3OS/c21-17(18-15-5-2-1-3-6-15)14-20-10-8-19(9-11-20)13-16-7-4-12-22-16/h1-7,12H,8-11,13-14H2,(H,18,21)/p+2.
What are the key properties of N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 317.46 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8720462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).