(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide

C17H24N4OS+2 — CID 9459411

IUPAC(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1cccs1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H22N4OS/c1-14(17(22)19-13-15-5-4-12-23-15)20-8-10-21(11-9-20)16-6-2-3-7-18-16/h2-7,12,14H,8-11,13H2,1H3,(H,19,22)/p+2/t14-/m1/s1
InChIKeyDPOZGBJWILOBEQ-CQSZACIVSA-P
MW332.47 g/mol
LogP-0.03
Rot. Bonds5

About (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide

(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 9459411) has the molecular formula C17H24N4OS+2 and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID9459411
Molecular FormulaC17H24N4OS+2
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1cccs1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H22N4OS/c1-14(17(22)19-13-15-5-4-12-23-15)20-8-10-21(11-9-20)16-6-2-3-7-18-16/h2-7,12,14H,8-11,13H2,1H3,(H,19,22)/p+2/t14-/m1/s1
InChIKeyDPOZGBJWILOBEQ-CQSZACIVSA-P
XLogP-0.03
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9036914
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2S)-N-cyclopropyl-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 9035564
6-piperidin-1-yl-N-(thiophen-2-ylmethyl)pyridin-1-ium-3-carboxamide
CID 7130488
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 9459411) is (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide is C[C@H](C(=O)NCc1cccs1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is DPOZGBJWILOBEQ-CQSZACIVSA-P. The full InChI is InChI=1S/C17H22N4OS/c1-14(17(22)19-13-15-5-4-12-23-15)20-8-10-21(11-9-20)16-6-2-3-7-18-16/h2-7,12,14H,8-11,13H2,1H3,(H,19,22)/p+2/t14-/m1/s1.
What are the key properties of (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 332.47 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 9459411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).