(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

C22H23N3O2S — CID 134049552

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H23N3O2S/c26-21(9-10-22-24-19-7-3-4-8-20(19)28-22)23-15-17-5-1-2-6-18(17)16-25-11-13-27-14-12-25/h1-10H,11-16H2,(H,23,26)/b10-9+
InChIKeySNRMVQLZXVPZOH-MDZDMXLPSA-N
MW393.51 g/mol
LogP3.46
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 134049552) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID134049552
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H23N3O2S/c26-21(9-10-22-24-19-7-3-4-8-20(19)28-22)23-15-17-5-1-2-6-18(17)16-25-11-13-27-14-12-25/h1-10H,11-16H2,(H,23,26)/b10-9+
InChIKeySNRMVQLZXVPZOH-MDZDMXLPSA-N
XLogP3.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]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

4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204
5-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pentanamide
CID 9481603
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
CID 131938494
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134045662
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(E)-3-(3-chlorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481219
3-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]but-2-enamide
CID 31786572
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869717
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 134049552) is (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is SNRMVQLZXVPZOH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-21(9-10-22-24-19-7-3-4-8-20(19)28-22)23-15-17-5-1-2-6-18(17)16-25-11-13-27-14-12-25/h1-10H,11-16H2,(H,23,26)/b10-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 393.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 134049552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).