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

C27H31N5O3S2 — CID 155541136

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

N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155541136) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• PubChem CID: 155541136
• Molecular Formula: C27H31N5O3S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• SMILES: CCOc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)cn1
• InChI: InChI=1S/C27H31N5O3S2/c1-3-35-24-7-5-18(15-30-24)17-4-6-21-20(14-17)31-26(36-21)25-19-8-10-29-16-22(19)37-27(25)32-23(33)9-11-28-12-13-34-2/h4-7,14-15,28-29H,3,8-13,16H2,1-2H3,(H,32,33)
• InChIKey: JFZZUKZUYIICGP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.70
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 N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The IUPAC name of N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155541136) is N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

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

The canonical SMILES for N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is CCOc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)cn1.

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

The InChIKey is JFZZUKZUYIICGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-3-35-24-7-5-18(15-30-24)17-4-6-21-20(14-17)31-26(36-21)25-19-8-10-29-16-22(19)37-27(25)32-23(33)9-11-28-12-13-34-2/h4-7,14-15,28-29H,3,8-13,16H2,1-2H3,(H,32,33).

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

N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 537.71 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(6-ethoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155541136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).