3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide

C19H21N3OS — CID 119952797

IUPAC3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-13(19-21-16-10-6-7-11-17(16)24-19)22(2)18(23)12-15(20)14-8-4-3-5-9-14/h3-11,13,15H,12,20H2,1-2H3
InChIKeyMCZXTSYQJLBAPR-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.91
Rot. Bonds5

About 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide

3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide (PubChem CID 119952797) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
PubChem CID119952797
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-13(19-21-16-10-6-7-11-17(16)24-19)22(2)18(23)12-15(20)14-8-4-3-5-9-14/h3-11,13,15H,12,20H2,1-2H3
InChIKeyMCZXTSYQJLBAPR-UHFFFAOYSA-N
XLogP3.91
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636536
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide (CID 119952797) is 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide is CC(c1nc2ccccc2s1)N(C)C(=O)CC(N)c1ccccc1.
What is the InChIKey of 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is MCZXTSYQJLBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13(19-21-16-10-6-7-11-17(16)24-19)22(2)18(23)12-15(20)14-8-4-3-5-9-14/h3-11,13,15H,12,20H2,1-2H3.
What are the key properties of 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide?
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 339.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 119952797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).