2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole

C19H22N4S+2 — CID 7774446

IUPAC2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
SMILESc1ccc(-c2nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cs2)cc1
InChIInChI=1S/C19H20N4S/c1-2-6-16(7-3-1)19-21-17(15-24-19)14-22-10-12-23(13-11-22)18-8-4-5-9-20-18/h1-9,15H,10-14H2/p+2
InChIKeyLJHOYVXVUBTAOM-UHFFFAOYSA-P
MW338.48 g/mol
LogP1.53
Rot. Bonds4

About 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole

2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole (PubChem CID 7774446) has the molecular formula C19H22N4S+2 and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
PubChem CID7774446
Molecular FormulaC19H22N4S+2
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
SMILESc1ccc(-c2nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cs2)cc1
InChIInChI=1S/C19H20N4S/c1-2-6-16(7-3-1)19-21-17(15-24-19)14-22-10-12-23(13-11-22)18-8-4-5-9-20-18/h1-9,15H,10-14H2/p+2
InChIKeyLJHOYVXVUBTAOM-UHFFFAOYSA-P
XLogP1.53
TPSA34.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole with MolForge

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Related Compounds

5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
CID 8617837
2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
CID 9346522
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 9348379
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8592232
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole (CID 7774446) is 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole is c1ccc(-c2nc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cs2)cc1.
What is the InChIKey of 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole?
The InChIKey is LJHOYVXVUBTAOM-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H20N4S/c1-2-6-16(7-3-1)19-21-17(15-24-19)14-22-10-12-23(13-11-22)18-8-4-5-9-20-18/h1-9,15H,10-14H2/p+2.
What are the key properties of 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole?
2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole has a molecular weight of 338.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 7774446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).