N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide

C18H16Cl2N2O2S — CID 134038096

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H16Cl2N2O2S/c1-11(24-12-7-8-13(19)14(20)9-12)18(23)22(2)10-17-21-15-5-3-4-6-16(15)25-17/h3-9,11H,10H2,1-2H3
InChIKeyUFRODSIYJROSTD-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.03
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide (PubChem CID 134038096) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
PubChem CID134038096
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H16Cl2N2O2S/c1-11(24-12-7-8-13(19)14(20)9-12)18(23)22(2)10-17-21-15-5-3-4-6-16(15)25-17/h3-9,11H,10H2,1-2H3
InChIKeyUFRODSIYJROSTD-UHFFFAOYSA-N
XLogP5.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 9392331
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
CID 112820955
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide (CID 134038096) is N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide?
The InChIKey is UFRODSIYJROSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-11(24-12-7-8-13(19)14(20)9-12)18(23)22(2)10-17-21-15-5-3-4-6-16(15)25-17/h3-9,11H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide has a molecular weight of 395.31 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide is sourced from PubChem (CID 134038096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).