(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C21H21N3O2S — CID 9393295

IUPAC(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-15(22-19(25)13-12-16-8-4-3-5-9-16)21(26)24(2)14-20-23-17-10-6-7-11-18(17)27-20/h3-13,15H,14H2,1-2H3,(H,22,25)/b13-12+/t15-/m0/s1
InChIKeySTNCLLPLOQEMLI-LHNRBYRGSA-N
MW379.49 g/mol
LogP3.47
Rot. Bonds6

About (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 9393295) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID9393295
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-15(22-19(25)13-12-16-8-4-3-5-9-16)21(26)24(2)14-20-23-17-10-6-7-11-18(17)27-20/h3-13,15H,14H2,1-2H3,(H,22,25)/b13-12+/t15-/m0/s1
InChIKeySTNCLLPLOQEMLI-LHNRBYRGSA-N
XLogP3.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 9392331
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
(2R)-N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanamide
CID 97359708
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31549169
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 9393295) is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is STNCLLPLOQEMLI-LHNRBYRGSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(22-19(25)13-12-16-8-4-3-5-9-16)21(26)24(2)14-20-23-17-10-6-7-11-18(17)27-20/h3-13,15H,14H2,1-2H3,(H,22,25)/b13-12+/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 379.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).