N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

C21H22N4O4S2 — CID 46321838

IUPACN-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-3-8-19-18(13-14)20(23-30-19)21(27)24-9-11-25(12-10-24)31(28,29)17-6-4-16(5-7-17)22-15(2)26/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyMIHUWRBZWSTHLN-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.71
Rot. Bonds4

About N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 46321838) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID46321838
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-3-8-19-18(13-14)20(23-30-19)21(27)24-9-11-25(12-10-24)31(28,29)17-6-4-16(5-7-17)22-15(2)26/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyMIHUWRBZWSTHLN-UHFFFAOYSA-N
XLogP2.71
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78858955
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
CID 138039119
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477298
N-[4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108781295
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 46321838) is N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)cc1.
What is the InChIKey of N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is MIHUWRBZWSTHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-14-3-8-19-18(13-14)20(23-30-19)21(27)24-9-11-25(12-10-24)31(28,29)17-6-4-16(5-7-17)22-15(2)26/h3-8,13H,9-12H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 46321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).