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

C32H38N6O3S2 — CID 155553584

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

3-(2-methoxyethylamino)-N-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155553584) has the molecular formula C32H38N6O3S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-[3-(4-methylpiperazine-1-carbonyl)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-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155553584
• Molecular Formula: C32H38N6O3S2
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.24
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)ccc3s1)CCNC2
• InChI: InChI=1S/C32H38N6O3S2/c1-37-13-15-38(16-14-37)32(40)23-5-3-4-21(18-23)22-6-7-26-25(19-22)35-30(42-26)29-24-8-10-34-20-27(24)43-31(29)36-28(39)9-11-33-12-17-41-2/h3-7,18-19,33-34H,8-17,20H2,1-2H3,(H,36,39)
• InChIKey: DIXSESDBNHXGFA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	4.29
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-[5-[3-(4-methylpiperazine-1-carbonyl)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-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155553584) is 3-(2-methoxyethylamino)-N-[3-[5-[3-(4-methylpiperazine-1-carbonyl)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-[5-[3-(4-methylpiperazine-1-carbonyl)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-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N5CCN(C)CC5)c4)ccc3s1)CCNC2.

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

The InChIKey is DIXSESDBNHXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S2/c1-37-13-15-38(16-14-37)32(40)23-5-3-4-21(18-23)22-6-7-26-25(19-22)35-30(42-26)29-24-8-10-34-20-27(24)43-31(29)36-28(39)9-11-33-12-17-41-2/h3-7,18-19,33-34H,8-17,20H2,1-2H3,(H,36,39).

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

3-(2-methoxyethylamino)-N-[3-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 618.83 g/mol, XLogP of 4.29, 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-[5-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155553584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).