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

C15H22N2O2S — CID 107458200

IUPACmethyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCOC(=O)c1cc(N2CCSC(C)(C)CC2)ccc1N
InChIInChI=1S/C15H22N2O2S/c1-15(2)6-7-17(8-9-20-15)11-4-5-13(16)12(10-11)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3
InChIKeyPJLMIXBWXODGAR-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.78
Rot. Bonds2

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

methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (PubChem CID 107458200) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
PubChem CID107458200
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
SMILESCOC(=O)c1cc(N2CCSC(C)(C)CC2)ccc1N
InChIInChI=1S/C15H22N2O2S/c1-15(2)6-7-17(8-9-20-15)11-4-5-13(16)12(10-11)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3
InChIKeyPJLMIXBWXODGAR-UHFFFAOYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.78
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

methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
CID 146347076
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzamide
CID 107458168
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-dimethylbenzamide
CID 107453044
4-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbenzamide
CID 107452988

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate (CID 107458200) is methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is COC(=O)c1cc(N2CCSC(C)(C)CC2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
The InChIKey is PJLMIXBWXODGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2)6-7-17(8-9-20-15)11-4-5-13(16)12(10-11)14(18)19-3/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate?
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate has a molecular weight of 294.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate is sourced from PubChem (CID 107458200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).