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

C22H23N3O4S3 — CID 29176160

IUPAC(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)cs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H23N3O4S3/c1-29-18-9-7-16(14-20(18)32(27,28)25-11-3-2-4-12-25)8-10-21(26)24-22-23-17(15-31-22)19-6-5-13-30-19/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,24,26)/b10-8+
InChIKeyKMYHAZQFPICLTM-CSKARUKUSA-N
MW489.64 g/mol
LogP4.71
Rot. Bonds7

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

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 29176160) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID29176160
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)cs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H23N3O4S3/c1-29-18-9-7-16(14-20(18)32(27,28)25-11-3-2-4-12-25)8-10-21(26)24-22-23-17(15-31-22)19-6-5-13-30-19/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,24,26)/b10-8+
InChIKeyKMYHAZQFPICLTM-CSKARUKUSA-N
XLogP4.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.71
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
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2596939
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
(E)-3-(4-aminophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 84560255
3-(2,6-dichlorophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 3453085
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 29176160) is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)cs2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is KMYHAZQFPICLTM-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-29-18-9-7-16(14-20(18)32(27,28)25-11-3-2-4-12-25)8-10-21(26)24-22-23-17(15-31-22)19-6-5-13-30-19/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,24,26)/b10-8+.
What are the key properties of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 489.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 29176160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).