N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C16H21N3OS — CID 79215046

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(CC2CSc3ccccc32)n1
InChIInChI=1S/C16H21N3OS/c1-20-9-7-17-10-14-6-8-19(18-14)11-13-12-21-16-5-3-2-4-15(13)16/h2-6,8,13,17H,7,9-12H2,1H3
InChIKeyVAQZMBQDGXXQEN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.51
Rot. Bonds7

About N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 79215046) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID79215046
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(CC2CSc3ccccc32)n1
InChIInChI=1S/C16H21N3OS/c1-20-9-7-17-10-14-6-8-19(18-14)11-13-12-21-16-5-3-2-4-15(13)16/h2-6,8,13,17H,7,9-12H2,1H3
InChIKeyVAQZMBQDGXXQEN-UHFFFAOYSA-N
XLogP2.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine 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-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 79215045
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)imidazol-2-yl]methyl]propan-2-amine
CID 79221515
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 103015783
2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 116627160
N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720338
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazole
CID 82693864
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 79223198

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 79215046) is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(CC2CSc3ccccc32)n1.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is VAQZMBQDGXXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-9-7-17-10-14-6-8-19(18-14)11-13-12-21-16-5-3-2-4-15(13)16/h2-6,8,13,17H,7,9-12H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 303.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79215046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).