N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide

C18H18N2O2S — CID 35503924

IUPACN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(OCCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-12-9-13(2)11-14(10-12)22-8-7-17(21)20-18-19-15-5-3-4-6-16(15)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyBXKLBTIMNBGCGI-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.32
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide

N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide (PubChem CID 35503924) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
PubChem CID35503924
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(OCCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N2O2S/c1-12-9-13(2)11-14(10-12)22-8-7-17(21)20-18-19-15-5-3-4-6-16(15)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyBXKLBTIMNBGCGI-UHFFFAOYSA-N
XLogP4.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
CID 4733411
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23823732

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide (CID 35503924) is N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide is Cc1cc(C)cc(OCCC(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide?
The InChIKey is BXKLBTIMNBGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-9-13(2)11-14(10-12)22-8-7-17(21)20-18-19-15-5-3-4-6-16(15)23-18/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide has a molecular weight of 326.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 35503924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).