2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid

C18H23N3O7S2 — CID 650782

IUPAC2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O3S2.C2H2O4/c1-24(21,22)12-6-7-13-14(10-12)23-16(17-13)18-15(20)11-19-8-4-2-3-5-9-19;3-1(4)2(5)6/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20);(H,3,4)(H,5,6)
InChIKeyIRLRFSWMPIUALQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP1.67
Rot. Bonds4

About 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid

2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid (PubChem CID 650782) has the molecular formula C18H23N3O7S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
PubChem CID650782
Molecular FormulaC18H23N3O7S2
Molecular Weight457.53 g/mol
Exact Mass457.10
IUPAC Name2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O3S2.C2H2O4/c1-24(21,22)12-6-7-13-14(10-12)23-16(17-13)18-15(20)11-19-8-4-2-3-5-9-19;3-1(4)2(5)6/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20);(H,3,4)(H,5,6)
InChIKeyIRLRFSWMPIUALQ-UHFFFAOYSA-N
XLogP1.67
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1271512
2-Acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoic acid methyl ester
CID 660642
N-(6-Methanesulfonyl-benzothiazol-2-yl)-2-methoxy-acetamide
CID 650640
N-{6-[(diallylamino)sulfonyl]-1,3-benzothiazol-2-yl}-2-methylpropanamide
CID 993382
2-(4-benzyl-1-piperazinyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide
CID 1504192
N-(6-(piperidin-1-ylsulfonyl)benzo[d]thiazol-2-yl)butyramide
CID 2138904
N-Benzothiazol-2-yl-2-(4-ethyl-piperazin-1-yl)-acetamide
CID 24747388
7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24816594
2-(4-sulfamoylanilino)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 122182647
2-[(6-Methylsulfonyl-1,3-benzothiazol-2-yl)amino]-2-oxoethanesulfonic acid
CID 168298660
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2954359
N-(1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9193483

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid (CID 650782) is 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid is CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The InChIKey is IRLRFSWMPIUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2.C2H2O4/c1-24(21,22)12-6-7-13-14(10-12)23-16(17-13)18-15(20)11-19-8-4-2-3-5-9-19;3-1(4)2(5)6/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20);(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid has a molecular weight of 457.53 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 650782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).