(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide

C26H24N6O2S — CID 55672885

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C26H24N6O2S/c33-23(10-11-24-30-21-4-1-2-5-22(21)35-24)29-20-8-6-19(7-9-20)18-25(34)31-14-16-32(17-15-31)26-27-12-3-13-28-26/h1-13H,14-18H2,(H,29,33)/b11-10+
InChIKeyUBAJPLJTFRCZCO-ZHACJKMWSA-N
MW484.59 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide (PubChem CID 55672885) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
PubChem CID55672885
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C26H24N6O2S/c33-23(10-11-24-30-21-4-1-2-5-22(21)35-24)29-20-8-6-19(7-9-20)18-25(34)31-14-16-32(17-15-31)26-27-12-3-13-28-26/h1-13H,14-18H2,(H,29,33)/b11-10+
InChIKeyUBAJPLJTFRCZCO-ZHACJKMWSA-N
XLogP3.63
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]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

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
CID 55647068
N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
CID 155161735
1-methyl-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]indole-2-carboxamide
CID 55873164
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
CID 55933437

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide (CID 55672885) is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?
The InChIKey is UBAJPLJTFRCZCO-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H24N6O2S/c33-23(10-11-24-30-21-4-1-2-5-22(21)35-24)29-20-8-6-19(7-9-20)18-25(34)31-14-16-32(17-15-31)26-27-12-3-13-28-26/h1-13H,14-18H2,(H,29,33)/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide has a molecular weight of 484.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 55672885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).