N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide

C24H31N4OS+ — CID 7577604

IUPACN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C
InChIInChI=1S/C24H30N4OS/c1-16-5-7-20(15-18(16)3)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-19(4)17(2)6-8-21(22)30-24/h5-8,15H,9-14H2,1-4H3,(H,25,29)/p+1
InChIKeyMOYDEXFKUBXTDE-UHFFFAOYSA-O
MW423.61 g/mol
LogP2.66
Rot. Bonds5

About N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 7577604) has the molecular formula C24H31N4OS+ and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID7577604
Molecular FormulaC24H31N4OS+
Molecular Weight423.61 g/mol
Exact Mass423.22
IUPAC NameN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C
InChIInChI=1S/C24H30N4OS/c1-16-5-7-20(15-18(16)3)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-19(4)17(2)6-8-21(22)30-24/h5-8,15H,9-14H2,1-4H3,(H,25,29)/p+1
InChIKeyMOYDEXFKUBXTDE-UHFFFAOYSA-O
XLogP2.66
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide with MolForge

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Related Compounds

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
CID 7577579
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897065
N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897537
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
CID 44898808
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]propanamide
CID 7577610
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-(dimethylamino)benzamide
CID 44898918
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 121045884
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide (CID 7577604) is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1C.
What is the InChIKey of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is MOYDEXFKUBXTDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4OS/c1-16-5-7-20(15-18(16)3)23(29)25-9-10-27-11-13-28(14-12-27)24-26-22-19(4)17(2)6-8-21(22)30-24/h5-8,15H,9-14H2,1-4H3,(H,25,29)/p+1.
What are the key properties of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 423.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 7577604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).