(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide

C19H26N4OS — CID 131913701

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCC(CNC(=O)/C=C/c1nc2ccccc2s1)N1CCN(C)CC1
InChIInChI=1S/C19H26N4OS/c1-3-15(23-12-10-22(2)11-13-23)14-20-18(24)8-9-19-21-16-6-4-5-7-17(16)25-19/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)/b9-8+
InChIKeyXBUQOEPSAGTKND-CMDGGOBGSA-N
MW358.51 g/mol
LogP2.45
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide (PubChem CID 131913701) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
PubChem CID131913701
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCC(CNC(=O)/C=C/c1nc2ccccc2s1)N1CCN(C)CC1
InChIInChI=1S/C19H26N4OS/c1-3-15(23-12-10-22(2)11-13-23)14-20-18(24)8-9-19-21-16-6-4-5-7-17(16)25-19/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)/b9-8+
InChIKeyXBUQOEPSAGTKND-CMDGGOBGSA-N
XLogP2.45
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.45
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-(4-methylpiperazin-1-yl)butyl]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-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(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
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
(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-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide (CID 131913701) is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide is CCC(CNC(=O)/C=C/c1nc2ccccc2s1)N1CCN(C)CC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide?
The InChIKey is XBUQOEPSAGTKND-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-15(23-12-10-22(2)11-13-23)14-20-18(24)8-9-19-21-16-6-4-5-7-17(16)25-19/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide has a molecular weight of 358.51 g/mol, XLogP of 2.45, 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-(4-methylpiperazin-1-yl)butyl]prop-2-enamide is sourced from PubChem (CID 131913701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).