(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C23H25N3O4S2 — CID 16552167

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C23H25N3O4S2/c1-2-30-20-11-10-17(32(28,29)26-14-6-3-7-15-26)16-19(20)24-22(27)12-13-23-25-18-8-4-5-9-21(18)31-23/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,24,27)/b13-12+
InChIKeyUIQAKACBDTWSQQ-OUKQBFOZSA-N
MW471.60 g/mol
LogP4.52
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 16552167) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID16552167
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C23H25N3O4S2/c1-2-30-20-11-10-17(32(28,29)26-14-6-3-7-15-26)16-19(20)24-22(27)12-13-23-25-18-8-4-5-9-21(18)31-23/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,24,27)/b13-12+
InChIKeyUIQAKACBDTWSQQ-OUKQBFOZSA-N
XLogP4.52
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.52
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

3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4805924
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 4797053
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
(E)-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6215014
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylpyridine-2-carboxamide
CID 30748290
trans-(1R,2R)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylcyclopropane-1-carboxamide
CID 8892125
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 27989966
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 30748289
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbutanamide
CID 26265845

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 16552167) is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide is CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is UIQAKACBDTWSQQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-2-30-20-11-10-17(32(28,29)26-14-6-3-7-15-26)16-19(20)24-22(27)12-13-23-25-18-8-4-5-9-21(18)31-23/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,24,27)/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 471.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 16552167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).