2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

C22H25N3O4S3 — CID 29277930

IUPAC2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C22H25N3O4S3/c1-30-18-8-5-9-19-21(18)23-22(31-19)25(11-10-24-12-14-29-15-13-24)20(26)16-32(27,28)17-6-3-2-4-7-17/h2-9H,10-16H2,1H3
InChIKeyDIACKPBUQCZFOI-UHFFFAOYSA-N
MW491.66 g/mol
LogP3.16
Rot. Bonds8

About 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 29277930) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID29277930
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc12
InChIInChI=1S/C22H25N3O4S3/c1-30-18-8-5-9-19-21(18)23-22(31-19)25(11-10-24-12-14-29-15-13-24)20(26)16-32(27,28)17-6-3-2-4-7-17/h2-9H,10-16H2,1H3
InChIKeyDIACKPBUQCZFOI-UHFFFAOYSA-N
XLogP3.16
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
2-(benzenesulfonyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581704
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
2-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581633
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44946619
4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138157
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 29277930) is 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc12.
What is the InChIKey of 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is DIACKPBUQCZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-30-18-8-5-9-19-21(18)23-22(31-19)25(11-10-24-12-14-29-15-13-24)20(26)16-32(27,28)17-6-3-2-4-7-17/h2-9H,10-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide?
2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 491.66 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 29277930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).