(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C12H18N2O2S — CID 109479095

IUPAC(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCCC(CCO)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-3-10(6-7-15)14-12(16)5-4-11-8-13-9(2)17-11/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,14,16)/b5-4+
InChIKeyWVMMQODSARKBLJ-SNAWJCMRSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds6

About (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 109479095) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID109479095
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCCC(CCO)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C12H18N2O2S/c1-3-10(6-7-15)14-12(16)5-4-11-8-13-9(2)17-11/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,14,16)/b5-4+
InChIKeyWVMMQODSARKBLJ-SNAWJCMRSA-N
XLogP1.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 109479095) is (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is CCC(CCO)NC(=O)/C=C/c1cnc(C)s1.
What is the InChIKey of (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is WVMMQODSARKBLJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-10(6-7-15)14-12(16)5-4-11-8-13-9(2)17-11/h4-5,8,10,15H,3,6-7H2,1-2H3,(H,14,16)/b5-4+.
What are the key properties of (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 254.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxypentan-3-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 109479095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).