2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

C22H25N3O2S3 — CID 29278473

IUPAC2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccccc3SC)sc2c1
InChIInChI=1S/C22H25N3O2S3/c1-28-16-7-8-18-20(15-16)30-22(23-18)25(10-9-24-11-13-27-14-12-24)21(26)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3
InChIKeyOXHGFYPDKLFEBD-UHFFFAOYSA-N
MW459.66 g/mol
LogP4.72
Rot. Bonds7

About 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29278473) has the molecular formula C22H25N3O2S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29278473
Molecular FormulaC22H25N3O2S3
Molecular Weight459.66 g/mol
Exact Mass459.11
IUPAC Name2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccccc3SC)sc2c1
InChIInChI=1S/C22H25N3O2S3/c1-28-16-7-8-18-20(15-16)30-22(23-18)25(10-9-24-11-13-27-14-12-24)21(26)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3
InChIKeyOXHGFYPDKLFEBD-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947487
2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602545
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
N-(1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934267
3,5-dimethoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278273
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylsulfanylpropanamide
CID 29278429
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947534
4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933409

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29278473) is 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccccc3SC)sc2c1.
What is the InChIKey of 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is OXHGFYPDKLFEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S3/c1-28-16-7-8-18-20(15-16)30-22(23-18)25(10-9-24-11-13-27-14-12-24)21(26)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 459.66 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).