2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide

C17H21N3O4S3 — CID 90592728

IUPAC2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O4S3/c1-18-15(21)11-27(23,24)12-6-8-20(9-7-12)16(22)10-25-17-19-13-4-2-3-5-14(13)26-17/h2-5,12H,6-11H2,1H3,(H,18,21)
InChIKeyPQUJNMDNIJTUEV-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.54
Rot. Bonds6

About 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide

2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide (PubChem CID 90592728) has the molecular formula C17H21N3O4S3 and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
PubChem CID90592728
Molecular FormulaC17H21N3O4S3
Molecular Weight427.57 g/mol
Exact Mass427.07
IUPAC Name2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N3O4S3/c1-18-15(21)11-27(23,24)12-6-8-20(9-7-12)16(22)10-25-17-19-13-4-2-3-5-14(13)26-17/h2-5,12H,6-11H2,1H3,(H,18,21)
InChIKeyPQUJNMDNIJTUEV-UHFFFAOYSA-N
XLogP1.54
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 95250014
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The IUPAC name of 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide (CID 90592728) is 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide.
What is the SMILES notation for 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The canonical SMILES for 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide is CNC(=O)CS(=O)(=O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
The InChIKey is PQUJNMDNIJTUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S3/c1-18-15(21)11-27(23,24)12-6-8-20(9-7-12)16(22)10-25-17-19-13-4-2-3-5-14(13)26-17/h2-5,12H,6-11H2,1H3,(H,18,21).
What are the key properties of 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide?
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide has a molecular weight of 427.57 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide is sourced from PubChem (CID 90592728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).