(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide

C17H22N2OS — CID 50910537

IUPAC(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)NC1=NCCS1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H22N2OS/c1-12(2)10-14-4-6-15(7-5-14)13(3)11-16(20)19-17-18-8-9-21-17/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/b13-11+
InChIKeyXUZJIQLOWRNKQG-ACCUITESSA-N
MW302.44 g/mol
LogP3.51
Rot. Bonds4

About (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide

(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide (PubChem CID 50910537) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide
PubChem CID50910537
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)NC1=NCCS1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H22N2OS/c1-12(2)10-14-4-6-15(7-5-14)13(3)11-16(20)19-17-18-8-9-21-17/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/b13-11+
InChIKeyXUZJIQLOWRNKQG-ACCUITESSA-N
XLogP3.51
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide?
The IUPAC name of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide (CID 50910537) is (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide is C/C(=C\C(=O)NC1=NCCS1)c1ccc(CC(C)C)cc1.
What is the InChIKey of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide?
The InChIKey is XUZJIQLOWRNKQG-ACCUITESSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12(2)10-14-4-6-15(7-5-14)13(3)11-16(20)19-17-18-8-9-21-17/h4-7,11-12H,8-10H2,1-3H3,(H,18,19,20)/b13-11+.
What are the key properties of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide?
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide has a molecular weight of 302.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-(2-methylpropyl)phenyl]but-2-enamide is sourced from PubChem (CID 50910537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).