(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide

C22H23N3O2S — CID 86965444

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
SMILESCOc1ccccc1N1CCCC(NC(=O)/C=C/c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O2S/c1-27-19-10-4-3-9-18(19)25-14-6-7-16(15-25)23-21(26)12-13-22-24-17-8-2-5-11-20(17)28-22/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,23,26)/b13-12+
InChIKeyWDNOXXLGAJTAEL-OUKQBFOZSA-N
MW393.51 g/mol
LogP4.10
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide (PubChem CID 86965444) 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-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
PubChem CID86965444
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
SMILESCOc1ccccc1N1CCCC(NC(=O)/C=C/c2nc3ccccc3s2)C1
InChIInChI=1S/C22H23N3O2S/c1-27-19-10-4-3-9-18(19)25-14-6-7-16(15-25)23-21(26)12-13-22-24-17-8-2-5-11-20(17)28-22/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,23,26)/b13-12+
InChIKeyWDNOXXLGAJTAEL-OUKQBFOZSA-N
XLogP4.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-(4-methylphenoxy)acetamide
CID 86965648
2-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]cyclopentane-1-carboxamide
CID 110015870
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524
N-[1-(2-methoxyphenyl)piperidin-3-yl]-3,4-dimethylbenzamide
CID 86965644
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86966316
2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylpropanamide
CID 86965751
3-cyclopentyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86965679
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide
CID 55781211
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-phenylsulfanylpropanamide
CID 86965606

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide (CID 86965444) is (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide is COc1ccccc1N1CCCC(NC(=O)/C=C/c2nc3ccccc3s2)C1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide?
The InChIKey is WDNOXXLGAJTAEL-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-19-10-4-3-9-18(19)25-14-6-7-16(15-25)23-21(26)12-13-22-24-17-8-2-5-11-20(17)28-22/h2-5,8-13,16H,6-7,14-15H2,1H3,(H,23,26)/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide has a molecular weight of 393.51 g/mol, XLogP of 4.10, 5 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-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 86965444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).