N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

C21H22N2O2S — CID 86912815

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O2S/c1-14-7-8-16(13-15(14)2)18(24)9-10-20(25)22-12-11-21-23-17-5-3-4-6-19(17)26-21/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyDKEGXPFKYATSJD-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 86912815) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID86912815
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C21H22N2O2S/c1-14-7-8-16(13-15(14)2)18(24)9-10-20(25)22-12-11-21-23-17-5-3-4-6-19(17)26-21/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyDKEGXPFKYATSJD-UHFFFAOYSA-N
XLogP4.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
CID 71983746
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
3-(1,3-benzothiazol-2-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]propanehydrazide
CID 27569374
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519817
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 86912815) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCc2nc3ccccc3s2)cc1C.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is DKEGXPFKYATSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-7-8-16(13-15(14)2)18(24)9-10-20(25)22-12-11-21-23-17-5-3-4-6-19(17)26-21/h3-8,13H,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 366.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 86912815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).