ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate

C16H24N2O2S — CID 107458174

IUPACethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H24N2O2S/c1-4-20-15(19)13-11-12(17)5-6-14(13)18-8-7-16(2,3)21-10-9-18/h5-6,11H,4,7-10,17H2,1-3H3
InChIKeyNIVODTVFCDZKSE-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.17
Rot. Bonds3

About ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate

ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (PubChem CID 107458174) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
PubChem CID107458174
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H24N2O2S/c1-4-20-15(19)13-11-12(17)5-6-14(13)18-8-7-16(2,3)21-10-9-18/h5-6,11H,4,7-10,17H2,1-3H3
InChIKeyNIVODTVFCDZKSE-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
ethyl 5-amino-2-(2-oxopiperidin-1-yl)benzoate
CID 57185180
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
CID 107453044
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The IUPAC name of ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (CID 107458174) is ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is CCOC(=O)c1cc(N)ccc1N1CCSC(C)(C)CC1.
What is the InChIKey of ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The InChIKey is NIVODTVFCDZKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-20-15(19)13-11-12(17)5-6-14(13)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 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
ethyl 5-amino-2-(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 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is sourced from PubChem (CID 107458174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).