4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide

C25H25ClN4OS — CID 11568907

IUPAC4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide
SMILESCN(C)CCN(C)c1nc2ccc(NC(=O)c3ccc(-c4ccccc4Cl)cc3)cc2s1
InChIInChI=1S/C25H25ClN4OS/c1-29(2)14-15-30(3)25-28-22-13-12-19(16-23(22)32-25)27-24(31)18-10-8-17(9-11-18)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31)
InChIKeyKLFMHWMYKHXPPX-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.87
Rot. Bonds7

About 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide

4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 11568907) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide
PubChem CID11568907
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC Name4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide
SMILESCN(C)CCN(C)c1nc2ccc(NC(=O)c3ccc(-c4ccccc4Cl)cc3)cc2s1
InChIInChI=1S/C25H25ClN4OS/c1-29(2)14-15-30(3)25-28-22-13-12-19(16-23(22)32-25)27-24(31)18-10-8-17(9-11-18)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31)
InChIKeyKLFMHWMYKHXPPX-UHFFFAOYSA-N
XLogP5.87
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-chlorophenyl)phenyl] N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]carbamate
CID 69125658
4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 11684314
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[4-(dimethylamino)butyl]benzamide
CID 58227039
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-cyclohexyloxy-N-[2-[3-(dimethylamino)propyl]-1,3-benzothiazol-6-yl]benzamide
CID 71069277
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide (CID 11568907) is 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide is CN(C)CCN(C)c1nc2ccc(NC(=O)c3ccc(-c4ccccc4Cl)cc3)cc2s1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is KLFMHWMYKHXPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-29(2)14-15-30(3)25-28-22-13-12-19(16-23(22)32-25)27-24(31)18-10-8-17(9-11-18)20-6-4-5-7-21(20)26/h4-13,16H,14-15H2,1-3H3,(H,27,31).
What are the key properties of 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide?
4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 465.02 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 11568907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).