N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide

C17H20N2O2S — CID 166415376

IUPACN-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ncc(C(C)O)s1)c1cc(C)cc(C)c1
InChIInChI=1S/C17H20N2O2S/c1-5-17(21)19(14-7-11(2)6-12(3)8-14)10-16-18-9-15(22-16)13(4)20/h5-9,13,20H,1,10H2,2-4H3
InChIKeyZTCKQFDYJXHMEX-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.53
Rot. Bonds5

About N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide

N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide (PubChem CID 166415376) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
PubChem CID166415376
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ncc(C(C)O)s1)c1cc(C)cc(C)c1
InChIInChI=1S/C17H20N2O2S/c1-5-17(21)19(14-7-11(2)6-12(3)8-14)10-16-18-9-15(22-16)13(4)20/h5-9,13,20H,1,10H2,2-4H3
InChIKeyZTCKQFDYJXHMEX-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide (CID 166415376) is N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide is C=CC(=O)N(Cc1ncc(C(C)O)s1)c1cc(C)cc(C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide?
The InChIKey is ZTCKQFDYJXHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-5-17(21)19(14-7-11(2)6-12(3)8-14)10-16-18-9-15(22-16)13(4)20/h5-9,13,20H,1,10H2,2-4H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide?
N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide has a molecular weight of 316.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166415376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).