3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline

C14H22N2OS — CID 107453075

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C14H22N2OS/c1-14(2)4-5-16(6-7-18-14)12-8-11(15)9-13(10-12)17-3/h8-10H,4-7,15H2,1-3H3
InChIKeyLONSKETUYLQEDK-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.00
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline (PubChem CID 107453075) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
PubChem CID107453075
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C14H22N2OS/c1-14(2)4-5-16(6-7-18-14)12-8-11(15)9-13(10-12)17-3/h8-10H,4-7,15H2,1-3H3
InChIKeyLONSKETUYLQEDK-UHFFFAOYSA-N
XLogP3.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067
3-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
CID 107403724
3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
CID 80731185
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
CID 107453113
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline (CID 107453075) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline is COc1cc(N)cc(N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline?
The InChIKey is LONSKETUYLQEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2)4-5-16(6-7-18-14)12-8-11(15)9-13(10-12)17-3/h8-10H,4-7,15H2,1-3H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline has a molecular weight of 266.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline is sourced from PubChem (CID 107453075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).