N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C25H25N3OS — CID 41055294

IUPACN-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccc3)C(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C25H25N3OS/c1-17-14-18(2)23-22(15-17)30-25(26-23)28(16-19-8-6-5-7-9-19)24(29)20-10-12-21(13-11-20)27(3)4/h5-15H,16H2,1-4H3
InChIKeyWXZSRGXMGAPCDF-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.83
Rot. Bonds5

About N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41055294) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41055294
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC NameN-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccc3)C(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C25H25N3OS/c1-17-14-18(2)23-22(15-17)30-25(26-23)28(16-19-8-6-5-7-9-19)24(29)20-10-12-21(13-11-20)27(3)4/h5-15H,16H2,1-4H3
InChIKeyWXZSRGXMGAPCDF-UHFFFAOYSA-N
XLogP5.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960
methyl 4-[benzyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41110690
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(dimethylamino)benzamide
CID 8613503
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
4-[benzyl(ethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924556
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866190
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40694363
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43959066
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 41055294) is N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)c3ccc(N(C)C)cc3)sc2c1.
What is the InChIKey of N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is WXZSRGXMGAPCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17-14-18(2)23-22(15-17)30-25(26-23)28(16-19-8-6-5-7-9-19)24(29)20-10-12-21(13-11-20)27(3)4/h5-15H,16H2,1-4H3.
What are the key properties of N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 415.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(dimethylamino)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41055294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).