3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide

C20H22N2O2S — CID 134054516

IUPAC3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccccc1C(C)N(C)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O2S/c1-14(15-8-4-6-10-17(15)24-3)22(2)20(23)13-12-19-21-16-9-5-7-11-18(16)25-19/h4-11,14H,12-13H2,1-3H3
InChIKeyMZCHUBCMOPGEQU-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.46
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide (PubChem CID 134054516) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
PubChem CID134054516
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
SMILESCOc1ccccc1C(C)N(C)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O2S/c1-14(15-8-4-6-10-17(15)24-3)22(2)20(23)13-12-19-21-16-9-5-7-11-18(16)25-19/h4-11,14H,12-13H2,1-3H3
InChIKeyMZCHUBCMOPGEQU-UHFFFAOYSA-N
XLogP4.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8820324
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dimethoxyphenyl)ethyl]propanamide
CID 55579307
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134054629
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 134054458
3-(4-cyanophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054649

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide (CID 134054516) is 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide is COc1ccccc1C(C)N(C)C(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide?
The InChIKey is MZCHUBCMOPGEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14(15-8-4-6-10-17(15)24-3)22(2)20(23)13-12-19-21-16-9-5-7-11-18(16)25-19/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide has a molecular weight of 354.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 134054516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).