(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

C24H28N4O3S — CID 44897605

IUPAC(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1ccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc2c1OC
InChIInChI=1S/C24H28N4O3S/c1-30-19-9-10-20-22(23(19)31-2)26-24(32-20)28-16-14-27(15-17-28)13-12-25-21(29)11-8-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3,(H,25,29)/b11-8+
InChIKeyJFQKLPMJMOBFEV-DHZHZOJOSA-N
MW452.58 g/mol
LogP3.27
Rot. Bonds8

About (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 44897605) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID44897605
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1ccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc2c1OC
InChIInChI=1S/C24H28N4O3S/c1-30-19-9-10-20-22(23(19)31-2)26-24(32-20)28-16-14-27(15-17-28)13-12-25-21(29)11-8-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3,(H,25,29)/b11-8+
InChIKeyJFQKLPMJMOBFEV-DHZHZOJOSA-N
XLogP3.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897329
(E)-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44896801
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 44897669
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121041030
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044302
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042681
2,3-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897503
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045157
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 44896729

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 44897605) is (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is COc1ccc2sc(N3CCN(CCNC(=O)/C=C/c4ccccc4)CC3)nc2c1OC.
What is the InChIKey of (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is JFQKLPMJMOBFEV-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-30-19-9-10-20-22(23(19)31-2)26-24(32-20)28-16-14-27(15-17-28)13-12-25-21(29)11-8-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3,(H,25,29)/b11-8+.
What are the key properties of (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 452.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44897605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).