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

C23H29N4OS+ — CID 7577579

IUPACN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)c1
InChIInChI=1S/C23H28N4OS/c1-16-5-4-6-19(15-16)22(28)24-9-10-26-11-13-27(14-12-26)23-25-21-18(3)17(2)7-8-20(21)29-23/h4-8,15H,9-14H2,1-3H3,(H,24,28)/p+1
InChIKeyVDYASZSJAGQDIA-UHFFFAOYSA-O
MW409.58 g/mol
LogP2.36
Rot. Bonds5

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

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide (PubChem CID 7577579) has the molecular formula C23H29N4OS+ and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
PubChem CID7577579
Molecular FormulaC23H29N4OS+
Molecular Weight409.58 g/mol
Exact Mass409.21
IUPAC NameN-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)c1
InChIInChI=1S/C23H28N4OS/c1-16-5-4-6-19(15-16)22(28)24-9-10-26-11-13-27(14-12-26)23-25-21-18(3)17(2)7-8-20(21)29-23/h4-8,15H,9-14H2,1-3H3,(H,24,28)/p+1
InChIKeyVDYASZSJAGQDIA-UHFFFAOYSA-O
XLogP2.36
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3,4-dimethylbenzamide
CID 7577604
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 4995663
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
3-methyl-N-(2-piperidin-1-ium-1-ylethyl)benzamide chloride
CID 18532138
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44897023
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenoxybenzamide
CID 44898808
2,5-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896605
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
CID 16941475
2,4-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896607
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696

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-methylbenzamide?
The IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide (CID 7577579) is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC[NH+]2CCN(c3nc4c(C)c(C)ccc4s3)CC2)c1.
What is the InChIKey of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide?
The InChIKey is VDYASZSJAGQDIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4OS/c1-16-5-4-6-19(15-16)22(28)24-9-10-26-11-13-27(14-12-26)23-25-21-18(3)17(2)7-8-20(21)29-23/h4-8,15H,9-14H2,1-3H3,(H,24,28)/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-methylbenzamide?
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide has a molecular weight of 409.58 g/mol, XLogP of 2.36, 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-methylbenzamide is sourced from PubChem (CID 7577579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).