(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C24H21N3OS — CID 55982198

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C24H21N3OS/c1-18-7-2-3-9-20(18)17-27(16-19-8-6-14-25-15-19)24(28)13-12-23-26-21-10-4-5-11-22(21)29-23/h2-15H,16-17H2,1H3/b13-12+
InChIKeyKPTKUSPLXMGDEJ-OUKQBFOZSA-N
MW399.52 g/mol
LogP5.24
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 55982198) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID55982198
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C24H21N3OS/c1-18-7-2-3-9-20(18)17-27(16-19-8-6-14-25-15-19)24(28)13-12-23-26-21-10-4-5-11-22(21)29-23/h2-15H,16-17H2,1H3/b13-12+
InChIKeyKPTKUSPLXMGDEJ-OUKQBFOZSA-N
XLogP5.24
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide 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

3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75910588
(E)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52725212
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
2-butyl-4-methyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 55982085
3-cyclopropyl-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 47848242
(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 55982198) is (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1ccccc1CN(Cc1cccnc1)C(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is KPTKUSPLXMGDEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-18-7-2-3-9-20(18)17-27(16-19-8-6-14-25-15-19)24(28)13-12-23-26-21-10-4-5-11-22(21)29-23/h2-15H,16-17H2,1H3/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55982198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).