N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H24N4O4S2 — CID 26251750

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)sc2c1
InChIInChI=1S/C21H24N4O4S2/c1-3-29-16-7-8-18-19(14-16)30-21(22-18)23-20(26)15-5-4-6-17(13-15)31(27,28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,23,26)
InChIKeyOIIPCCMZASDWLH-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.88
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 26251750) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID26251750
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)sc2c1
InChIInChI=1S/C21H24N4O4S2/c1-3-29-16-7-8-18-19(14-16)30-21(22-18)23-20(26)15-5-4-6-17(13-15)31(27,28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,23,26)
InChIKeyOIIPCCMZASDWLH-UHFFFAOYSA-N
XLogP2.88
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 24592574
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
methyl 4-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383301
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 26251750) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OIIPCCMZASDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-29-16-7-8-18-19(14-16)30-21(22-18)23-20(26)15-5-4-6-17(13-15)31(27,28)25-11-9-24(2)10-12-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,22,23,26).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 460.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 26251750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).