4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide

C17H22N4O3S2 — CID 55542243

IUPAC4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
SMILESCCc1nc(CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cs1
InChIInChI=1S/C17H22N4O3S2/c1-2-16-19-14(12-25-16)11-20-7-9-21(10-8-20)26(23,24)15-5-3-13(4-6-15)17(18)22/h3-6,12H,2,7-11H2,1H3,(H2,18,22)
InChIKeyTWLYGVYFRAKNGI-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.31
Rot. Bonds6

About 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide

4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide (PubChem CID 55542243) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
PubChem CID55542243
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
SMILESCCc1nc(CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cs1
InChIInChI=1S/C17H22N4O3S2/c1-2-16-19-14(12-25-16)11-20-7-9-21(10-8-20)26(23,24)15-5-3-13(4-6-15)17(18)22/h3-6,12H,2,7-11H2,1H3,(H2,18,22)
InChIKeyTWLYGVYFRAKNGI-UHFFFAOYSA-N
XLogP1.31
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31418875
2-ethyl-4-[[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 133272924
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
N-methyl-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
CID 24656783
4-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55472136
2-(4-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119864315
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31841346
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
1-[4-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 26068647
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24610954
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide (CID 55542243) is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide is CCc1nc(CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cs1.
What is the InChIKey of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide?
The InChIKey is TWLYGVYFRAKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-2-16-19-14(12-25-16)11-20-7-9-21(10-8-20)26(23,24)15-5-3-13(4-6-15)17(18)22/h3-6,12H,2,7-11H2,1H3,(H2,18,22).
What are the key properties of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide?
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 55542243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).