N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide

C19H20N2OS — CID 51277050

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2OS/c1-14-6-8-15(9-7-14)10-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)23-19/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyJHULQDGBCBQQHB-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.90
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide (PubChem CID 51277050) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
PubChem CID51277050
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2OS/c1-14-6-8-15(9-7-14)10-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)23-19/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyJHULQDGBCBQQHB-UHFFFAOYSA-N
XLogP3.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 55381367
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
CID 71983746
N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 24543254
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 86912815
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-methylphenoxy)propanamide
CID 51207939
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide (CID 51277050) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)NCCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide?
The InChIKey is JHULQDGBCBQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-14-6-8-15(9-7-14)10-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)23-19/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide has a molecular weight of 324.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 51277050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).