N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

C77H85N17O8S6 — CID 161132035

About N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (PubChem CID 161132035) has the molecular formula C77H85N17O8S6 and a molecular weight of 1569.04 g/mol. Its IUPAC name is N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• PubChem CID: 161132035
• Molecular Formula: C77H85N17O8S6
• Molecular Weight: 1569.04 g/mol
• Exact Mass: 1567.51
• IUPAC Name: N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)OC)nc4)ccc3s1)CCNC2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(N)c4)ccc3s1)CCNC2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cncc(N)c4)ccc3s1)CCNC2
• InChI: InChI=1S/C27H29N5O4S2.2C25H28N6O2S2/c1-35-12-11-28-10-8-23(33)32-26-24(18-7-9-29-15-22(18)38-26)25-31-20-13-16(4-6-21(20)37-25)17-3-5-19(30-14-17)27(34)36-2;1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-12-15(2-3-19(18)34-24)16-4-9-29-21(26)13-16;1-33-9-8-27-7-5-22(32)31-25-23(18-4-6-28-14-21(18)35-25)24-30-19-11-15(2-3-20(19)34-24)16-10-17(26)13-29-12-16/h3-6,13-14,28-29H,7-12,15H2,1-2H3,(H,32,33);2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H2,26,29)(H,31,32);2-3,10-13,27-28H,4-9,14,26H2,1H3,(H,31,32)
• InChIKey: UMHWNTBRVDKKIB-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 342.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.04
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The IUPAC name of N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (CID 161132035) is N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

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

The canonical SMILES for N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)OC)nc4)ccc3s1)CCNC2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(N)c4)ccc3s1)CCNC2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cncc(N)c4)ccc3s1)CCNC2.

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

The InChIKey is UMHWNTBRVDKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S2.2C25H28N6O2S2/c1-35-12-11-28-10-8-23(33)32-26-24(18-7-9-29-15-22(18)38-26)25-31-20-13-16(4-6-21(20)37-25)17-3-5-19(30-14-17)27(34)36-2;1-33-11-10-27-8-6-22(32)31-25-23(17-5-7-28-14-20(17)35-25)24-30-18-12-15(2-3-19(18)34-24)16-4-9-29-21(26)13-16;1-33-9-8-27-7-5-22(32)31-25-23(18-4-6-28-14-21(18)35-25)24-30-19-11-15(2-3-20(19)34-24)16-10-17(26)13-29-12-16/h3-6,13-14,28-29H,7-12,15H2,1-2H3,(H,32,33);2-4,9,12-13,27-28H,5-8,10-11,14H2,1H3,(H2,26,29)(H,31,32);2-3,10-13,27-28H,4-9,14,26H2,1H3,(H,31,32).

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

N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate has a molecular weight of 1569.04 g/mol, XLogP of 11.84, 28 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-amino-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;N-[3-[5-(5-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 161132035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).