N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide

C24H30N4O3S2 — CID 43981200

IUPACN-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O3S2/c1-4-33(30,31)20-7-5-19(6-8-20)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-18(3)15-17(2)16-21(22)32-24/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,29)
InChIKeyPCUVZWJUUKMABG-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.26
Rot. Bonds7

About N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide

N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide (PubChem CID 43981200) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
PubChem CID43981200
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC NameN-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1
InChIInChI=1S/C24H30N4O3S2/c1-4-33(30,31)20-7-5-19(6-8-20)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-18(3)15-17(2)16-21(22)32-24/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,29)
InChIKeyPCUVZWJUUKMABG-UHFFFAOYSA-N
XLogP3.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044292
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981199
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989903
2-chloro-N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897185
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
2,4-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896607
N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044278
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897065
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 121045884
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20883955
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044690

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The IUPAC name of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide (CID 43981200) is N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(C)cc(C)cc4s3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The InChIKey is PCUVZWJUUKMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-4-33(30,31)20-7-5-19(6-8-20)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-18(3)15-17(2)16-21(22)32-24/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,29).
What are the key properties of N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide has a molecular weight of 486.66 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide is sourced from PubChem (CID 43981200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).