(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C15H24N2O2S — CID 109381278

IUPAC(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC(C)(C)C(O)C(C)C)s1
InChIInChI=1S/C15H24N2O2S/c1-10(2)14(19)15(4,5)9-17-13(18)7-6-12-8-16-11(3)20-12/h6-8,10,14,19H,9H2,1-5H3,(H,17,18)/b7-6+
InChIKeyFSIMMIYTWSSPDH-VOTSOKGWSA-N
MW296.44 g/mol
LogP2.62
Rot. Bonds6

About (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 109381278) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID109381278
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC(C)(C)C(O)C(C)C)s1
InChIInChI=1S/C15H24N2O2S/c1-10(2)14(19)15(4,5)9-17-13(18)7-6-12-8-16-11(3)20-12/h6-8,10,14,19H,9H2,1-5H3,(H,17,18)/b7-6+
InChIKeyFSIMMIYTWSSPDH-VOTSOKGWSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.62
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-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 109381278) is (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NCC(C)(C)C(O)C(C)C)s1.
What is the InChIKey of (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is FSIMMIYTWSSPDH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-10(2)14(19)15(4,5)9-17-13(18)7-6-12-8-16-11(3)20-12/h6-8,10,14,19H,9H2,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 296.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 109381278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).