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

C22H25N3O4S2 — CID 29278552

IUPAC4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-16-3-5-17(6-4-16)21(26)25(10-9-24-11-13-29-14-12-24)22-23-19-8-7-18(31(2,27)28)15-20(19)30-22/h3-8,15H,9-14H2,1-2H3
InChIKeyBDWCKGMFMPTKIP-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.99
Rot. Bonds6

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

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29278552) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29278552
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-16-3-5-17(6-4-16)21(26)25(10-9-24-11-13-29-14-12-24)22-23-19-8-7-18(31(2,27)28)15-20(19)30-22/h3-8,15H,9-14H2,1-2H3
InChIKeyBDWCKGMFMPTKIP-UHFFFAOYSA-N
XLogP2.99
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278621
2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278703
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 29278634
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138176
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583266
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29278552) is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BDWCKGMFMPTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16-3-5-17(6-4-16)21(26)25(10-9-24-11-13-29-14-12-24)22-23-19-8-7-18(31(2,27)28)15-20(19)30-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 459.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29278552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).