3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

C21H22N4O4S2 — CID 4844842

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1
InChIInChI=1S/C21H22N4O4S2/c1-14-22-19-7-6-17(13-20(19)30-14)23-21(27)16-4-3-5-18(12-16)31(28,29)25-10-8-24(9-11-25)15(2)26/h3-7,12-13H,8-11H2,1-2H3,(H,23,27)
InChIKeyZYXHGTCCRXWQIK-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.71
Rot. Bonds4

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4844842) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID4844842
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1
InChIInChI=1S/C21H22N4O4S2/c1-14-22-19-7-6-17(13-20(19)30-14)23-21(27)16-4-3-5-18(12-16)31(28,29)25-10-8-24(9-11-25)15(2)26/h3-7,12-13H,8-11H2,1-2H3,(H,23,27)
InChIKeyZYXHGTCCRXWQIK-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

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 19257272
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
CID 18229319
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
4-(benzenesulfonamido)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 24636272

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4844842) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is ZYXHGTCCRXWQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-14-22-19-7-6-17(13-20(19)30-14)23-21(27)16-4-3-5-18(12-16)31(28,29)25-10-8-24(9-11-25)15(2)26/h3-7,12-13H,8-11H2,1-2H3,(H,23,27).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide 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 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).