(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C18H17N3O2S — CID 55993599

IUPAC(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2csc(C)n2)c1
InChIInChI=1S/C18H17N3O2S/c1-4-14-6-5-7-15(10-14)20-17(22)11-21(3)18(23)9-8-16-12-24-13(2)19-16/h1,5-10,12H,11H2,2-3H3,(H,20,22)/b9-8+
InChIKeyBCKKECJXSZPTSN-CMDGGOBGSA-N
MW339.42 g/mol
LogP2.54
Rot. Bonds5

About (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 55993599) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID55993599
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2csc(C)n2)c1
InChIInChI=1S/C18H17N3O2S/c1-4-14-6-5-7-15(10-14)20-17(22)11-21(3)18(23)9-8-16-12-24-13(2)19-16/h1,5-10,12H,11H2,2-3H3,(H,20,22)/b9-8+
InChIKeyBCKKECJXSZPTSN-CMDGGOBGSA-N
XLogP2.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26081075
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 98918748
2-[(6-ethyl-2-methylpyrimidin-4-yl)-methylamino]-N-(3-ethynylphenyl)acetamide
CID 133472822
N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 71881380
N-(3-ethynylphenyl)-2-[methyl(1,2,4-thiadiazol-5-yl)amino]acetamide
CID 91651089
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 54997523

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 55993599) is (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is C#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2csc(C)n2)c1.
What is the InChIKey of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is BCKKECJXSZPTSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-4-14-6-5-7-15(10-14)20-17(22)11-21(3)18(23)9-8-16-12-24-13(2)19-16/h1,5-10,12H,11H2,2-3H3,(H,20,22)/b9-8+.
What are the key properties of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 339.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55993599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).