[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

C18H22N2O5S — CID 43050993

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-14(25-17(21)12-15-8-11-26(23,24)13-15)18(22)20(10-5-9-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8,10-13H2,1H3
InChIKeyDTTMECLNTMRBKW-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.69
Rot. Bonds7

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 43050993) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID43050993
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-14(25-17(21)12-15-8-11-26(23,24)13-15)18(22)20(10-5-9-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8,10-13H2,1H3
InChIKeyDTTMECLNTMRBKW-UHFFFAOYSA-N
XLogP1.69
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736776
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42974227
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51712921
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55563339

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 43050993) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is CC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is DTTMECLNTMRBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-14(25-17(21)12-15-8-11-26(23,24)13-15)18(22)20(10-5-9-19)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8,10-13H2,1H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 378.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 43050993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).