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

C24H22N2O2S2 — CID 41115646

IUPACN-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(SC)c3)nc12
InChIInChI=1S/C24H22N2O2S2/c1-16-12-13-20(28-2)21-22(16)30-24(25-21)26(15-17-8-5-4-6-9-17)23(27)18-10-7-11-19(14-18)29-3/h4-14H,15H2,1-3H3
InChIKeyACEDCBJKKSFFMI-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.18
Rot. Bonds6

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

N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (PubChem CID 41115646) has the molecular formula C24H22N2O2S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
PubChem CID41115646
Molecular FormulaC24H22N2O2S2
Molecular Weight434.59 g/mol
Exact Mass434.11
IUPAC NameN-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(SC)c3)nc12
InChIInChI=1S/C24H22N2O2S2/c1-16-12-13-20(28-2)21-22(16)30-24(25-21)26(15-17-8-5-4-6-9-17)23(27)18-10-7-11-19(14-18)29-3/h4-14H,15H2,1-3H3
InChIKeyACEDCBJKKSFFMI-UHFFFAOYSA-N
XLogP6.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302
N-benzyl-3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115592
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40996072
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 16954110
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046744
3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996025
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046808
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The IUPAC name of N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (CID 41115646) is N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The canonical SMILES for N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(SC)c3)nc12.
What is the InChIKey of N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The InChIKey is ACEDCBJKKSFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S2/c1-16-12-13-20(28-2)21-22(16)30-24(25-21)26(15-17-8-5-4-6-9-17)23(27)18-10-7-11-19(14-18)29-3/h4-14H,15H2,1-3H3.
What are the key properties of N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide has a molecular weight of 434.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 41115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).