(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

C24H28N4O2S — CID 44896801

IUPAC(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCOc1cccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C24H28N4O2S/c1-2-30-20-9-6-10-21-23(20)26-24(31-21)28-17-15-27(16-18-28)14-13-25-22(29)12-11-19-7-4-3-5-8-19/h3-12H,2,13-18H2,1H3,(H,25,29)/b12-11+
InChIKeyIPWPNNSDUPJATF-VAWYXSNFSA-N
MW436.58 g/mol
LogP3.65
Rot. Bonds8

About (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 44896801) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID44896801
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCOc1cccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C24H28N4O2S/c1-2-30-20-9-6-10-21-23(20)26-24(31-21)28-17-15-27(16-18-28)14-13-25-22(29)12-11-19-7-4-3-5-8-19/h3-12H,2,13-18H2,1H3,(H,25,29)/b12-11+
InChIKeyIPWPNNSDUPJATF-VAWYXSNFSA-N
XLogP3.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897605
(E)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897329
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041275
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 44896729
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045137
3-methoxy-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896763
(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292622
N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,5-dimethylbenzamide
CID 44896769

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 44896801) is (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is CCOc1cccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc12.
What is the InChIKey of (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is IPWPNNSDUPJATF-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-30-20-9-6-10-21-23(20)26-24(31-21)28-17-15-27(16-18-28)14-13-25-22(29)12-11-19-7-4-3-5-8-19/h3-12H,2,13-18H2,1H3,(H,25,29)/b12-11+.
What are the key properties of (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 436.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44896801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).