ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate

C16H24N2O2S — CID 107458181

IUPACethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-4-20-15(19)12-5-6-13(17)14(11-12)18-8-7-16(2,3)21-10-9-18/h5-6,11H,4,7-10,17H2,1-3H3
InChIKeyWVHKVFCATHKHOV-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.17
Rot. Bonds3

About ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate

ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (PubChem CID 107458181) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
PubChem CID107458181
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C16H24N2O2S/c1-4-20-15(19)12-5-6-13(17)14(11-12)18-8-7-16(2,3)21-10-9-18/h5-6,11H,4,7-10,17H2,1-3H3
InChIKeyWVHKVFCATHKHOV-UHFFFAOYSA-N
XLogP3.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
CID 107453044
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452858
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (CID 107458181) is ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CCSC(C)(C)CC2)c1.
What is the InChIKey of ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The InChIKey is WVHKVFCATHKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-20-15(19)12-5-6-13(17)14(11-12)18-8-7-16(2,3)21-10-9-18/h5-6,11H,4,7-10,17H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate has a molecular weight of 308.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is sourced from PubChem (CID 107458181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).