3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride

C24H31Cl3N6O2S2 — CID 140876844

IUPAC3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4cnc(C)c4)cccc3s1)CCNC2.Cl.Cl.Cl
InChIInChI=1S/C24H28N6O2S2.3ClH/c1-15-13-30(14-27-15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-12-19(16)34-23(21)28-20(31)7-9-25-10-11-32-2;;;/h3-5,13-14,25-26H,6-12H2,1-2H3,(H,28,31);3*1H
InChIKeyBLYAWRKTURYJFU-UHFFFAOYSA-N
MW606.05 g/mol
LogP4.99
Rot. Bonds9

About 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride

3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride (PubChem CID 140876844) has the molecular formula C24H31Cl3N6O2S2 and a molecular weight of 606.05 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride.

Molecular Properties

Compound Name3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride
PubChem CID140876844
Molecular FormulaC24H31Cl3N6O2S2
Molecular Weight606.05 g/mol
Exact Mass604.10
IUPAC Name3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4cnc(C)c4)cccc3s1)CCNC2.Cl.Cl.Cl
InChIInChI=1S/C24H28N6O2S2.3ClH/c1-15-13-30(14-27-15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-12-19(16)34-23(21)28-20(31)7-9-25-10-11-32-2;;;/h3-5,13-14,25-26H,6-12H2,1-2H3,(H,28,31);3*1H
InChIKeyBLYAWRKTURYJFU-UHFFFAOYSA-N
XLogP4.99
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride 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 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride?
The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride (CID 140876844) is 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride.
What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride?
The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride is COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(-n4cnc(C)c4)cccc3s1)CCNC2.Cl.Cl.Cl.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride?
The InChIKey is BLYAWRKTURYJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2.3ClH/c1-15-13-30(14-27-15)17-4-3-5-18-22(17)29-24(33-18)21-16-6-8-26-12-19(16)34-23(21)28-20(31)7-9-25-10-11-32-2;;;/h3-5,13-14,25-26H,6-12H2,1-2H3,(H,28,31);3*1H.
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride?
3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride has a molecular weight of 606.05 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[4-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;trihydrochloride is sourced from PubChem (CID 140876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).