2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid

C25H26N6O9S — CID 71780680

IUPAC2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)Nc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H22N6OS.2C2H2O4/c28-20(25-21-24-17-7-3-4-8-18(17)29-21)14-27-11-9-26(10-12-27)13-19-22-15-5-1-2-6-16(15)23-19;2*3-1(4)2(5)6/h1-8H,9-14H2,(H,22,23)(H,24,25,28);2*(H,3,4)(H,5,6)
InChIKeyMBLKDKIQGRKBKQ-UHFFFAOYSA-N
MW586.58 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid

2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid (PubChem CID 71780680) has the molecular formula C25H26N6O9S and a molecular weight of 586.58 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
PubChem CID71780680
Molecular FormulaC25H26N6O9S
Molecular Weight586.58 g/mol
Exact Mass586.15
IUPAC Name2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)Nc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C21H22N6OS.2C2H2O4/c28-20(25-21-24-17-7-3-4-8-18(17)29-21)14-27-11-9-26(10-12-27)13-19-22-15-5-1-2-6-16(15)23-19;2*3-1(4)2(5)6/h1-8H,9-14H2,(H,22,23)(H,24,25,28);2*(H,3,4)(H,5,6)
InChIKeyMBLKDKIQGRKBKQ-UHFFFAOYSA-N
XLogP1.24
TPSA226.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
N-(1,3-benzothiazol-2-yl)-2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780557
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166
N-(1,3-benzothiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
CID 160746986
N-(1,3-benzothiazol-2-yl)-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 30486093
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
N-(1,3-benzothiazol-2-yl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 51435714
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
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
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The IUPAC name of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid (CID 71780680) is 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid is O=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)Nc1nc2ccccc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The InChIKey is MBLKDKIQGRKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS.2C2H2O4/c28-20(25-21-24-17-7-3-4-8-18(17)29-21)14-27-11-9-26(10-12-27)13-19-22-15-5-1-2-6-16(15)23-19;2*3-1(4)2(5)6/h1-8H,9-14H2,(H,22,23)(H,24,25,28);2*(H,3,4)(H,5,6).
What are the key properties of 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid?
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid has a molecular weight of 586.58 g/mol, XLogP of 1.24, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-N-(1,3-benzothiazol-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 71780680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).