(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide

C19H23N3O4S2 — CID 55819738

IUPAC(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2nccs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O4S2/c1-2-26-16-7-6-15(21-18(23)8-9-19-20-10-13-27-19)14-17(16)28(24,25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,23)/b9-8+
InChIKeyCCNIYBJCWOHRTH-CMDGGOBGSA-N
MW421.54 g/mol
LogP3.37
Rot. Bonds7

About (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide

(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 55819738) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID55819738
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2nccs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O4S2/c1-2-26-16-7-6-15(21-18(23)8-9-19-20-10-13-27-19)14-17(16)28(24,25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,23)/b9-8+
InChIKeyCCNIYBJCWOHRTH-CMDGGOBGSA-N
XLogP3.37
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.37
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-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9474157
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26831243
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 6212937
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-quinolin-8-ylacetamide
CID 24666445
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
CID 31361726
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733
(E)-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 24624057
2-chloro-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 32696205
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427956

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 55819738) is (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide is CCOc1ccc(NC(=O)/C=C/c2nccs2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is CCNIYBJCWOHRTH-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-2-26-16-7-6-15(21-18(23)8-9-19-20-10-13-27-19)14-17(16)28(24,25)22-11-4-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,23)/b9-8+.
What are the key properties of (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55819738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).