N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine

C17H34N2S — CID 107459430

IUPACN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN2CCSC(C)(C)CC2)CCCCC1
InChIInChI=1S/C17H34N2S/c1-4-18-14-17(8-6-5-7-9-17)15-19-11-10-16(2,3)20-13-12-19/h18H,4-15H2,1-3H3
InChIKeyXXAFRXPFAWMHQB-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.76
Rot. Bonds5

About N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine

N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine (PubChem CID 107459430) has the molecular formula C17H34N2S and a molecular weight of 298.54 g/mol. Its IUPAC name is N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
PubChem CID107459430
Molecular FormulaC17H34N2S
Molecular Weight298.54 g/mol
Exact Mass298.24
IUPAC NameN-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
SMILESCCNCC1(CN2CCSC(C)(C)CC2)CCCCC1
InChIInChI=1S/C17H34N2S/c1-4-18-14-17(8-6-5-7-9-17)15-19-11-10-16(2,3)20-13-12-19/h18H,4-15H2,1-3H3
InChIKeyXXAFRXPFAWMHQB-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine 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

N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 107459367
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
N-[[1-[(4-ethylpiperazin-1-yl)methyl]cyclopentyl]methyl]ethanamine
CID 62263344
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexane-1-carbaldehyde
CID 107459312
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexan-1-ol
CID 107271986
7,7-dimethyl-4-[(3-propylpiperidin-3-yl)methyl]-1,4-thiazepane
CID 107456138
2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]ethanol
CID 62262765
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
N-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclohexyl]methyl]ethanamine
CID 55051871
N-[[1-[(3,4-dimethylpyrrolidin-1-yl)methyl]cycloheptyl]methyl]ethanamine
CID 79184587
2-methyl-N-[[1-(thiomorpholin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 62262879
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 107459363

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine (CID 107459430) is N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine is CCNCC1(CN2CCSC(C)(C)CC2)CCCCC1.
What is the InChIKey of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine?
The InChIKey is XXAFRXPFAWMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2S/c1-4-18-14-17(8-6-5-7-9-17)15-19-11-10-16(2,3)20-13-12-19/h18H,4-15H2,1-3H3.
What are the key properties of N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine?
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine has a molecular weight of 298.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 107459430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).