2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C21H23N5O3S — CID 17066546

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1C
InChIInChI=1S/C21H23N5O3S/c1-14-4-3-5-18(15(14)2)25-10-8-24(9-11-25)13-20(27)23-21-22-17-7-6-16(26(28)29)12-19(17)30-21/h3-7,12H,8-11,13H2,1-2H3,(H,22,23,27)
InChIKeyLXLPZDFXEZYZSJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.58
Rot. Bonds5

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 17066546) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID17066546
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1C
InChIInChI=1S/C21H23N5O3S/c1-14-4-3-5-18(15(14)2)25-10-8-24(9-11-25)13-20(27)23-21-22-17-7-6-16(26(28)29)12-19(17)30-21/h3-7,12H,8-11,13H2,1-2H3,(H,22,23,27)
InChIKeyLXLPZDFXEZYZSJ-UHFFFAOYSA-N
XLogP3.58
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 11840150
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 54584605
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8726259
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 26810801
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 171364462
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
2-(4-phenylpiperazin-1-yl)-N-[2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180013

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 17066546) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is Cc1cccc(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is LXLPZDFXEZYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-4-3-5-18(15(14)2)25-10-8-24(9-11-25)13-20(27)23-21-22-17-7-6-16(26(28)29)12-19(17)30-21/h3-7,12H,8-11,13H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 17066546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).