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

C27H31N5O3S2 — CID 155564051

About 3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-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-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155564051) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-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-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155564051
• Molecular Formula: C27H31N5O3S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-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)nc4C)ccc3s1)CCNC2
• InChI: InChI=1S/C27H31N5O3S2/c1-16-18(5-7-24(30-16)35-3)17-4-6-21-20(14-17)31-26(36-21)25-19-8-10-29-15-22(19)37-27(25)32-23(33)9-11-28-12-13-34-2/h4-7,14,28-29H,8-13,15H2,1-3H3,(H,32,33)
• InChIKey: JTGKMTXUWRXVIJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.61
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-methoxy-2-methyl-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-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155564051) is 3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-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-methoxy-2-methyl-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-methoxy-2-methyl-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)nc4C)ccc3s1)CCNC2.

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

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

What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-(6-methoxy-2-methyl-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-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 537.71 g/mol, XLogP of 4.61, 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-(6-methoxy-2-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155564051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).