N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide

C24H29N3O4S2 — CID 29138449

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-17-4-8-20(9-5-17)33(29,30)16-21(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(2)6-7-19(3)23(22)32-24/h4-9H,10-16H2,1-3H3
InChIKeyZBEZTAKCSPVHSP-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.36
Rot. Bonds7

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 29138449) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID29138449
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-17-4-8-20(9-5-17)33(29,30)16-21(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(2)6-7-19(3)23(22)32-24/h4-9H,10-16H2,1-3H3
InChIKeyZBEZTAKCSPVHSP-UHFFFAOYSA-N
XLogP3.36
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072714
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999470
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138327
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138448
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997752
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997458
2-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581633
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 18583395
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29277930
2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43998275

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide (CID 29138449) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide is Cc1ccc(S(=O)(=O)CC(=O)N(CCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is ZBEZTAKCSPVHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-17-4-8-20(9-5-17)33(29,30)16-21(28)27(11-10-26-12-14-31-15-13-26)24-25-22-18(2)6-7-19(3)23(22)32-24/h4-9H,10-16H2,1-3H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 29138449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).