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

C28H33N5O3S2 — CID 155565006

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

3-(2-methoxyethylamino)-N-[3-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155565006) has the molecular formula C28H33N5O3S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-(6-propan-2-yloxy-3-pyridinyl)-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-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155565006
• Molecular Formula: C28H33N5O3S2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.20
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(OC(C)C)nc4)ccc3s1)CCNC2
• InChI: InChI=1S/C28H33N5O3S2/c1-17(2)36-25-7-5-19(15-31-25)18-4-6-22-21(14-18)32-27(37-22)26-20-8-10-30-16-23(20)38-28(26)33-24(34)9-11-29-12-13-35-3/h4-7,14-15,17,29-30H,8-13,16H2,1-3H3,(H,33,34)
• InChIKey: CJTDRZQGGVQMFO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	5.08
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-(6-propan-2-yloxy-3-pyridinyl)-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-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155565006) is 3-(2-methoxyethylamino)-N-[3-[5-(6-propan-2-yloxy-3-pyridinyl)-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-(6-propan-2-yloxy-3-pyridinyl)-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-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(OC(C)C)nc4)ccc3s1)CCNC2.

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

The InChIKey is CJTDRZQGGVQMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S2/c1-17(2)36-25-7-5-19(15-31-25)18-4-6-22-21(14-18)32-27(37-22)26-20-8-10-30-16-23(20)38-28(26)33-24(34)9-11-29-12-13-35-3/h4-7,14-15,17,29-30H,8-13,16H2,1-3H3,(H,33,34).

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

3-(2-methoxyethylamino)-N-[3-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 551.74 g/mol, XLogP of 5.08, 11 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-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155565006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).