[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

C16H15N3O3S — CID 31394249

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)N(CC#N)c2ccccc2)cs1
InChIInChI=1S/C16H15N3O3S/c1-12-18-13(11-23-12)9-16(21)22-10-15(20)19(8-7-17)14-5-3-2-4-6-14/h2-6,11H,8-10H2,1H3
InChIKeyVKYMKKOJKZZXOI-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.09
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 31394249) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID31394249
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)N(CC#N)c2ccccc2)cs1
InChIInChI=1S/C16H15N3O3S/c1-12-18-13(11-23-12)9-16(21)22-10-15(20)19(8-7-17)14-5-3-2-4-6-14/h2-6,11H,8-10H2,1H3
InChIKeyVKYMKKOJKZZXOI-UHFFFAOYSA-N
XLogP2.09
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 29432768
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903931
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42018410
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868858
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616387
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 46627750
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55356889
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328075

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 31394249) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)OCC(=O)N(CC#N)c2ccccc2)cs1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is VKYMKKOJKZZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-12-18-13(11-23-12)9-16(21)22-10-15(20)19(8-7-17)14-5-3-2-4-6-14/h2-6,11H,8-10H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 329.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 31394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).