N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C21H23N4O2S+ — CID 8548143

IUPACN-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccc3)C(=O)C[NH+]3CCNC(=O)C3)nc12
InChIInChI=1S/C21H22N4O2S/c1-15-6-5-9-17-20(15)23-21(28-17)25(12-16-7-3-2-4-8-16)19(27)14-24-11-10-22-18(26)13-24/h2-9H,10-14H2,1H3,(H,22,26)/p+1
InChIKeyRWLFUKMEEXKKPL-UHFFFAOYSA-O
MW395.51 g/mol
LogP1.15
Rot. Bonds5

About N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 8548143) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID8548143
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC NameN-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccc3)C(=O)C[NH+]3CCNC(=O)C3)nc12
InChIInChI=1S/C21H22N4O2S/c1-15-6-5-9-17-20(15)23-21(28-17)25(12-16-7-3-2-4-8-16)19(27)14-24-11-10-22-18(26)13-24/h2-9H,10-14H2,1H3,(H,22,26)/p+1
InChIKeyRWLFUKMEEXKKPL-UHFFFAOYSA-O
XLogP1.15
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-methylamino]-N,N-dimethylacetamide
CID 18088502
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8594640
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615764
N-benzyl-2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848554
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-benzyl-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109583
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-3,4,5-triethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109631
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41109630
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride
CID 53347117
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 8548143) is N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is Cc1cccc2sc(N(Cc3ccccc3)C(=O)C[NH+]3CCNC(=O)C3)nc12.
What is the InChIKey of N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is RWLFUKMEEXKKPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O2S/c1-15-6-5-9-17-20(15)23-21(28-17)25(12-16-7-3-2-4-8-16)19(27)14-24-11-10-22-18(26)13-24/h2-9H,10-14H2,1H3,(H,22,26)/p+1.
What are the key properties of N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8548143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).