N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C22H23FN4O3S2 — CID 31527634

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)sc1C
InChIInChI=1S/C22H23FN4O3S2/c1-15-16(2)31-22(24-15)25-21(28)17-4-3-5-20(14-17)32(29,30)27-12-10-26(11-13-27)19-8-6-18(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,25,28)
InChIKeyZEQOFIZEKHALGO-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.66
Rot. Bonds5

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 31527634) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID31527634
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)sc1C
InChIInChI=1S/C22H23FN4O3S2/c1-15-16(2)31-22(24-15)25-21(28)17-4-3-5-20(14-17)32(29,30)27-12-10-26(11-13-27)19-8-6-18(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,25,28)
InChIKeyZEQOFIZEKHALGO-UHFFFAOYSA-N
XLogP3.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
N-(3-ethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 42965111
N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55905431
methyl 4-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383301
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
3-(4-phenylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 2117884
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 31527634) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is Cc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is ZEQOFIZEKHALGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-15-16(2)31-22(24-15)25-21(28)17-4-3-5-20(14-17)32(29,30)27-12-10-26(11-13-27)19-8-6-18(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,25,28).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 474.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 31527634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).