N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine

C13H23N3OS — CID 65074915

IUPACN-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine
SMILESCOCCNC1(c2nccs2)CCCN(C)CC1
InChIInChI=1S/C13H23N3OS/c1-16-8-3-4-13(5-9-16,15-6-10-17-2)12-14-7-11-18-12/h7,11,15H,3-6,8-10H2,1-2H3
InChIKeyLMNSQDZUQHAVEW-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.69
Rot. Bonds5

About N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine

N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine (PubChem CID 65074915) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine
PubChem CID65074915
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine
SMILESCOCCNC1(c2nccs2)CCCN(C)CC1
InChIInChI=1S/C13H23N3OS/c1-16-8-3-4-13(5-9-16,15-6-10-17-2)12-14-7-11-18-12/h7,11,15H,3-6,8-10H2,1-2H3
InChIKeyLMNSQDZUQHAVEW-UHFFFAOYSA-N
XLogP1.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine?
The IUPAC name of N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine (CID 65074915) is N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine is COCCNC1(c2nccs2)CCCN(C)CC1.
What is the InChIKey of N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine?
The InChIKey is LMNSQDZUQHAVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-16-8-3-4-13(5-9-16,15-6-10-17-2)12-14-7-11-18-12/h7,11,15H,3-6,8-10H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine?
N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine has a molecular weight of 269.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-methyl-4-(1,3-thiazol-2-yl)azepan-4-amine is sourced from PubChem (CID 65074915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).