(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

C21H21N3OS2 — CID 92563837

IUPAC(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1ccc2nc(CN[C@@H](Cc3cccs3)c3nc(C)cs3)ccc2c1
InChIInChI=1S/C21H21N3OS2/c1-14-13-27-21(23-14)20(11-18-4-3-9-26-18)22-12-16-6-5-15-10-17(25-2)7-8-19(15)24-16/h3-10,13,20,22H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyWEZLNELNQIKSDQ-FQEVSTJZSA-N
MW395.55 g/mol
LogP5.14
Rot. Bonds7

About (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine

(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (PubChem CID 92563837) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
PubChem CID92563837
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine
SMILESCOc1ccc2nc(CN[C@@H](Cc3cccs3)c3nc(C)cs3)ccc2c1
InChIInChI=1S/C21H21N3OS2/c1-14-13-27-21(23-14)20(11-18-4-3-9-26-18)22-12-16-6-5-15-10-17(25-2)7-8-19(15)24-16/h3-10,13,20,22H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyWEZLNELNQIKSDQ-FQEVSTJZSA-N
XLogP5.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine 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 (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine (CID 92563837) is (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is COc1ccc2nc(CN[C@@H](Cc3cccs3)c3nc(C)cs3)ccc2c1.
What is the InChIKey of (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
The InChIKey is WEZLNELNQIKSDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-14-13-27-21(23-14)20(11-18-4-3-9-26-18)22-12-16-6-5-15-10-17(25-2)7-8-19(15)24-16/h3-10,13,20,22H,11-12H2,1-2H3/t20-/m0/s1.
What are the key properties of (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine?
(1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine has a molecular weight of 395.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-methoxyquinolin-2-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 92563837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).