N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

C24H22N2OS2 — CID 41115302

IUPACN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C)ccc(C)c3s2)c1
InChIInChI=1S/C24H22N2OS2/c1-16-12-13-17(2)22-21(16)25-24(29-22)26(15-18-8-5-4-6-9-18)23(27)19-10-7-11-20(14-19)28-3/h4-14H,15H2,1-3H3
InChIKeyMBLNUCDDLXLOMF-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.48
Rot. Bonds5

About N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (PubChem CID 41115302) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
PubChem CID41115302
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C)ccc(C)c3s2)c1
InChIInChI=1S/C24H22N2OS2/c1-16-12-13-17(2)22-21(16)25-24(29-22)26(15-18-8-5-4-6-9-18)23(27)19-10-7-11-20(14-19)28-3/h4-14H,15H2,1-3H3
InChIKeyMBLNUCDDLXLOMF-UHFFFAOYSA-N
XLogP6.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115646
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046549
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41110756
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide;hydrochloride
CID 18577361
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989767
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (CID 41115302) is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is CSc1cccc(C(=O)N(Cc2ccccc2)c2nc3c(C)ccc(C)c3s2)c1.
What is the InChIKey of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The InChIKey is MBLNUCDDLXLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-16-12-13-17(2)22-21(16)25-24(29-22)26(15-18-8-5-4-6-9-18)23(27)19-10-7-11-20(14-19)28-3/h4-14H,15H2,1-3H3.
What are the key properties of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide has a molecular weight of 418.59 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 41115302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).