3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide

C20H21N3O2S — CID 92719568

IUPAC3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESCC(=O)Nc1nc2ccc(CCC(=O)N[C@@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C20H21N3O2S/c1-13(16-6-4-3-5-7-16)21-19(25)11-9-15-8-10-17-18(12-15)26-20(23-17)22-14(2)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyDVUOYAFUUFOJLG-ZDUSSCGKSA-N
MW367.47 g/mol
LogP4.06
Rot. Bonds6

About 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 92719568) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
PubChem CID92719568
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESCC(=O)Nc1nc2ccc(CCC(=O)N[C@@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C20H21N3O2S/c1-13(16-6-4-3-5-7-16)21-19(25)11-9-15-8-10-17-18(12-15)26-20(23-17)22-14(2)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyDVUOYAFUUFOJLG-ZDUSSCGKSA-N
XLogP4.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
N-(6-propyl-1,3-benzothiazol-2-yl)acetamide;tungsten
CID 59896475
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289542
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 46289407
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
CID 82548532
N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide (CID 92719568) is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide is CC(=O)Nc1nc2ccc(CCC(=O)N[C@@H](C)c3ccccc3)cc2s1.
What is the InChIKey of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is DVUOYAFUUFOJLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13(16-6-4-3-5-7-16)21-19(25)11-9-15-8-10-17-18(12-15)26-20(23-17)22-14(2)24/h3-8,10,12-13H,9,11H2,1-2H3,(H,21,25)(H,22,23,24)/t13-/m0/s1.
What are the key properties of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide?
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 367.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 92719568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).