[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone

C23H26N3OS+ — CID 9348379

IUPAC[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(C(=O)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)22-24-21(17-28-22)16-25-12-14-26(15-13-25)23(27)20-6-4-3-5-7-20/h3-11,17H,2,12-16H2,1H3/p+1
InChIKeyFYACISCCWMPSOK-UHFFFAOYSA-O
MW392.55 g/mol
LogP2.91
Rot. Bonds5

About [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone

[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone (PubChem CID 9348379) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
PubChem CID9348379
Molecular FormulaC23H26N3OS+
Molecular Weight392.55 g/mol
Exact Mass392.18
IUPAC Name[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(C(=O)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)22-24-21(17-28-22)16-25-12-14-26(15-13-25)23(27)20-6-4-3-5-7-20/h3-11,17H,2,12-16H2,1H3/p+1
InChIKeyFYACISCCWMPSOK-UHFFFAOYSA-O
XLogP2.91
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone with MolForge

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Related Compounds

2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
CID 9346522
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 112817620
[1-[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 24680878
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The IUPAC name of [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone (CID 9348379) is [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone is CCc1ccc(-c2nc(C[NH+]3CCN(C(=O)c4ccccc4)CC3)cs2)cc1.
What is the InChIKey of [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The InChIKey is FYACISCCWMPSOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)22-24-21(17-28-22)16-25-12-14-26(15-13-25)23(27)20-6-4-3-5-7-20/h3-11,17H,2,12-16H2,1H3/p+1.
What are the key properties of [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone?
[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone has a molecular weight of 392.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 9348379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).