(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C23H25N3O5S2 — CID 2596939

IUPAC(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)sc2c1
InChIInChI=1S/C23H25N3O5S2/c1-30-17-8-9-18-20(15-17)32-23(24-18)25-22(27)11-7-16-6-10-19(31-2)21(14-16)33(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25,27)/b11-7+
InChIKeyINKQUOLNIHNANP-YRNVUSSQSA-N
MW487.60 g/mol
LogP4.14
Rot. Bonds7

About (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2596939) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID2596939
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)sc2c1
InChIInChI=1S/C23H25N3O5S2/c1-30-17-8-9-18-20(15-17)32-23(24-18)25-22(27)11-7-16-6-10-19(31-2)21(14-16)33(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25,27)/b11-7+
InChIKeyINKQUOLNIHNANP-YRNVUSSQSA-N
XLogP4.14
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.14
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)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 29176160
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1364440
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 2596939) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc2nc(NC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)sc2c1.
What is the InChIKey of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is INKQUOLNIHNANP-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-30-17-8-9-18-20(15-17)32-23(24-18)25-22(27)11-7-16-6-10-19(31-2)21(14-16)33(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25,27)/b11-7+.
What are the key properties of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 487.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2596939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).