(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C12H18N2O2S — CID 64558337

IUPAC(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-4-12(3,8-15)14-11(16)6-5-10-7-17-9(2)13-10/h5-7,15H,4,8H2,1-3H3,(H,14,16)/b6-5+
InChIKeyDAVZIDBMEWKMEZ-AATRIKPKSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds5

About (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 64558337) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID64558337
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-4-12(3,8-15)14-11(16)6-5-10-7-17-9(2)13-10/h5-7,15H,4,8H2,1-3H3,(H,14,16)/b6-5+
InChIKeyDAVZIDBMEWKMEZ-AATRIKPKSA-N
XLogP1.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 64558337) is (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is CCC(C)(CO)NC(=O)/C=C/c1csc(C)n1.
What is the InChIKey of (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is DAVZIDBMEWKMEZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-12(3,8-15)14-11(16)6-5-10-7-17-9(2)13-10/h5-7,15H,4,8H2,1-3H3,(H,14,16)/b6-5+.
What are the key properties of (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 254.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxy-2-methylbutan-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 64558337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).