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

C14H21F3N4O2S+2 — CID 8834852

IUPAC2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H19F3N4O2S/c15-14(16,17)10-18-13(23)19-12(22)9-21-5-3-20(4-6-21)8-11-2-1-7-24-11/h1-2,7H,3-6,8-10H2,(H2,18,19,22,23)/p+2
InChIKeyXBAHUOFBHHRBBG-UHFFFAOYSA-P
MW366.41 g/mol
LogP-1.58
Rot. Bonds5

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

2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8834852) has the molecular formula C14H21F3N4O2S+2 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8834852
Molecular FormulaC14H21F3N4O2S+2
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H19F3N4O2S/c15-14(16,17)10-18-13(23)19-12(22)9-21-5-3-20(4-6-21)8-11-2-1-7-24-11/h1-2,7H,3-6,8-10H2,(H2,18,19,22,23)/p+2
InChIKeyXBAHUOFBHHRBBG-UHFFFAOYSA-P
XLogP-1.58
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8834852) is 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XBAHUOFBHHRBBG-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19F3N4O2S/c15-14(16,17)10-18-13(23)19-12(22)9-21-5-3-20(4-6-21)8-11-2-1-7-24-11/h1-2,7H,3-6,8-10H2,(H2,18,19,22,23)/p+2.
What are the key properties of 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 366.41 g/mol, XLogP of -1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8834852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).