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

C16H21N3O3S2 — CID 650783

IUPAC2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1
InChIInChI=1S/C16H21N3O3S2/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/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20)
InChIKeyFEMSBANOTCLYFI-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.51
Rot. Bonds4

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

2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 650783) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID650783
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1
InChIInChI=1S/C16H21N3O3S2/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/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20)
InChIKeyFEMSBANOTCLYFI-UHFFFAOYSA-N
XLogP2.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 171668780
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 51861771
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 171364462
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
N-[6-[(4-methylphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-piperidin-1-ylacetamide
CID 156597578
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 650783) is 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCCCCC3)sc2c1.
What is the InChIKey of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FEMSBANOTCLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/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/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,18,20).
What are the key properties of 2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 367.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 650783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).