[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C17H21N2OS+ — CID 7162031

IUPAC[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C17H20N2OS/c20-17(16-7-4-14-21-16)19-12-10-18(11-13-19)9-8-15-5-2-1-3-6-15/h1-7,14H,8-13H2/p+1
InChIKeyYQDDUQZYJHPLDS-UHFFFAOYSA-O
MW301.44 g/mol
LogP1.33
Rot. Bonds4

About [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 7162031) has the molecular formula C17H21N2OS+ and a molecular weight of 301.44 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID7162031
Molecular FormulaC17H21N2OS+
Molecular Weight301.44 g/mol
Exact Mass301.14
IUPAC Name[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C17H20N2OS/c20-17(16-7-4-14-21-16)19-12-10-18(11-13-19)9-8-15-5-2-1-3-6-15/h1-7,14H,8-13H2/p+1
InChIKeyYQDDUQZYJHPLDS-UHFFFAOYSA-O
XLogP1.33
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
N-(3-phenylpropyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27647213
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110658125

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 7162031) is [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[NH+](CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YQDDUQZYJHPLDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2OS/c20-17(16-7-4-14-21-16)19-12-10-18(11-13-19)9-8-15-5-2-1-3-6-15/h1-7,14H,8-13H2/p+1.
What are the key properties of [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 301.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).