N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide

C17H17N3O2S — CID 86863483

IUPACN-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)Cn1c(C)csc1=O
InChIInChI=1S/C17H17N3O2S/c1-3-7-19(10-15-6-4-5-14(8-15)9-18)16(21)11-20-13(2)12-23-17(20)22/h3-6,8,12H,1,7,10-11H2,2H3
InChIKeyXJXXXPFTAFBHKN-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.30
Rot. Bonds6

About N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide

N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide (PubChem CID 86863483) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
PubChem CID86863483
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)Cn1c(C)csc1=O
InChIInChI=1S/C17H17N3O2S/c1-3-7-19(10-15-6-4-5-14(8-15)9-18)16(21)11-20-13(2)12-23-17(20)22/h3-6,8,12H,1,7,10-11H2,2H3
InChIKeyXJXXXPFTAFBHKN-UHFFFAOYSA-N
XLogP2.30
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
CID 60599963
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 18097985
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
3-amino-N-[(3-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 92930005
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 60600199
N-(2-cyanopropyl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 86836500
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 18115832
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide (CID 86863483) is N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide is C=CCN(Cc1cccc(C#N)c1)C(=O)Cn1c(C)csc1=O.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide?
The InChIKey is XJXXXPFTAFBHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-7-19(10-15-6-4-5-14(8-15)9-18)16(21)11-20-13(2)12-23-17(20)22/h3-6,8,12H,1,7,10-11H2,2H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide?
N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide has a molecular weight of 327.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 86863483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).