N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide

C17H23N3O3S3 — CID 71843150

IUPACN-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2nc(SCC(=O)N3CCCC(C)C3)sc2c1
InChIInChI=1S/C17H23N3O3S3/c1-3-26(22,23)19-13-6-7-14-15(9-13)25-17(18-14)24-11-16(21)20-8-4-5-12(2)10-20/h6-7,9,12,19H,3-5,8,10-11H2,1-2H3
InChIKeyKBLXXNAGXBXQMX-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.41
Rot. Bonds6

About N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide

N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide (PubChem CID 71843150) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide
PubChem CID71843150
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC NameN-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2nc(SCC(=O)N3CCCC(C)C3)sc2c1
InChIInChI=1S/C17H23N3O3S3/c1-3-26(22,23)19-13-6-7-14-15(9-13)25-17(18-14)24-11-16(21)20-8-4-5-12(2)10-20/h6-7,9,12,19H,3-5,8,10-11H2,1-2H3
InChIKeyKBLXXNAGXBXQMX-UHFFFAOYSA-N
XLogP3.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide with MolForge

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Related Compounds

N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006
N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985
N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71830327
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 71843145
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(4-chlorophenoxy)-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 46264010
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide?
The IUPAC name of N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide (CID 71843150) is N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2nc(SCC(=O)N3CCCC(C)C3)sc2c1.
What is the InChIKey of N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide?
The InChIKey is KBLXXNAGXBXQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-3-26(22,23)19-13-6-7-14-15(9-13)25-17(18-14)24-11-16(21)20-8-4-5-12(2)10-20/h6-7,9,12,19H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide?
N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide has a molecular weight of 413.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]ethanesulfonamide is sourced from PubChem (CID 71843150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).