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

C31H38N6O2S2 — CID 155541213

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

3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155541213) has the molecular formula C31H38N6O2S2 and a molecular weight of 590.82 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155541213
• Molecular Formula: C31H38N6O2S2
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3s1)CCNC2
• InChI: InChI=1S/C31H38N6O2S2/c1-36-14-16-37(17-15-36)23-6-3-21(4-7-23)22-5-8-25-26(19-22)40-30(34-25)29-24-9-11-33-20-27(24)41-31(29)35-28(38)10-12-32-13-18-39-2/h3-8,19,32-33H,9-18,20H2,1-2H3,(H,35,38)
• InChIKey: HTDMKQPAZSFFDB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155541213) is 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3s1)CCNC2.

What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The InChIKey is HTDMKQPAZSFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2S2/c1-36-14-16-37(17-15-36)23-6-3-21(4-7-23)22-5-8-25-26(19-22)40-30(34-25)29-24-9-11-33-20-27(24)41-31(29)35-28(38)10-12-32-13-18-39-2/h3-8,19,32-33H,9-18,20H2,1-2H3,(H,35,38).

What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

3-(2-methoxyethylamino)-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 590.82 g/mol, XLogP of 4.65, 10 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-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155541213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).