N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide

C31H38N6O3S2 — CID 155550310

About N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide

N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide (PubChem CID 155550310) has the molecular formula C31H38N6O3S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide
• PubChem CID: 155550310
• Molecular Formula: C31H38N6O3S2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.24
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)NCCN(C)C)c4)ccc3s1)CCNC2
• InChI: InChI=1S/C31H38N6O3S2/c1-37(2)15-13-34-29(39)22-6-4-5-20(17-22)21-7-8-25-24(18-21)35-30(41-25)28-23-9-11-33-19-26(23)42-31(28)36-27(38)10-12-32-14-16-40-3/h4-8,17-18,32-33H,9-16,19H2,1-3H3,(H,34,39)(H,36,38)
• InChIKey: ANPPMABMOLVYGU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
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 N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide (CID 155550310) is N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)NCCN(C)C)c4)ccc3s1)CCNC2.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide?

The InChIKey is ANPPMABMOLVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3S2/c1-37(2)15-13-34-29(39)22-6-4-5-20(17-22)21-7-8-25-24(18-21)35-30(41-25)28-23-9-11-33-19-26(23)42-31(28)36-27(38)10-12-32-14-16-40-3/h4-8,17-18,32-33H,9-16,19H2,1-3H3,(H,34,39)(H,36,38).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide?

N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 606.82 g/mol, XLogP of 4.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 155550310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).