ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate

C19H28N2O3S — CID 110809130

IUPACethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3S/c1-4-24-19(23)21-11-5-10-20(12-13-21)18(22)14-16-6-8-17(9-7-16)25-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyXJZPCVXTPXRGKI-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate

ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110809130) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110809130
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nameethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)Cc2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3S/c1-4-24-19(23)21-11-5-10-20(12-13-21)18(22)14-16-6-8-17(9-7-16)25-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyXJZPCVXTPXRGKI-UHFFFAOYSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate 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

ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
ethyl 4-[2-(4-cyclohexylphenyl)acetyl]piperazine-1-carboxylate
CID 110803487
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110801924
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110809130) is ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)Cc2ccc(SC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XJZPCVXTPXRGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-4-24-19(23)21-11-5-10-20(12-13-21)18(22)14-16-6-8-17(9-7-16)25-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).