2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C23H30N3O2S+ — CID 8543374

IUPAC2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H29N3O2S/c27-22(25-12-14-26(15-13-25)23(28)21-7-4-16-29-21)18-24-10-8-20(9-11-24)17-19-5-2-1-3-6-19/h1-7,16,20H,8-15,17-18H2/p+1
InChIKeyUEFOAYLZWVGWDV-UHFFFAOYSA-O
MW412.58 g/mol
LogP1.57
Rot. Bonds5

About 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 8543374) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID8543374
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H29N3O2S/c27-22(25-12-14-26(15-13-25)23(28)21-7-4-16-29-21)18-24-10-8-20(9-11-24)17-19-5-2-1-3-6-19/h1-7,16,20H,8-15,17-18H2/p+1
InChIKeyUEFOAYLZWVGWDV-UHFFFAOYSA-O
XLogP1.57
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
(4-benzylpiperidin-1-yl)-[1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone
CID 42693568
(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 41215552
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2391512
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9002727
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 8543374) is 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is O=C(C[NH+]1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is UEFOAYLZWVGWDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c27-22(25-12-14-26(15-13-25)23(28)21-7-4-16-29-21)18-24-10-8-20(9-11-24)17-19-5-2-1-3-6-19/h1-7,16,20H,8-15,17-18H2/p+1.
What are the key properties of 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 412.58 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8543374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).