(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide

C19H22N2O3S2 — CID 10271714

IUPAC(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-26(23,24)16-9-7-15(8-10-16)17(11-6-14-4-2-3-5-14)18(22)21-19-20-12-13-25-19/h7-14H,2-6H2,1H3,(H,20,21,22)/b17-11+
InChIKeyCOSUEEHOZUFBOZ-GZTJUZNOSA-N
MW390.53 g/mol
LogP4.15
Rot. Bonds6

About (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide

(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide (PubChem CID 10271714) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide
PubChem CID10271714
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-26(23,24)16-9-7-15(8-10-16)17(11-6-14-4-2-3-5-14)18(22)21-19-20-12-13-25-19/h7-14H,2-6H2,1H3,(H,20,21,22)/b17-11+
InChIKeyCOSUEEHOZUFBOZ-GZTJUZNOSA-N
XLogP4.15
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide?
The IUPAC name of (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide (CID 10271714) is (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide.
What is the SMILES notation for (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide?
The canonical SMILES for (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide is CS(=O)(=O)c1ccc(/C(=C\CC2CCCC2)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide?
The InChIKey is COSUEEHOZUFBOZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-26(23,24)16-9-7-15(8-10-16)17(11-6-14-4-2-3-5-14)18(22)21-19-20-12-13-25-19/h7-14H,2-6H2,1H3,(H,20,21,22)/b17-11+.
What are the key properties of (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide?
(E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide has a molecular weight of 390.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)but-2-enamide is sourced from PubChem (CID 10271714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).