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

C29H37N5O2S2 — CID 145202192

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

3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane (PubChem CID 145202192) has the molecular formula C29H37N5O2S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane.

Molecular Properties

• Compound Name: 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane
• PubChem CID: 145202192
• Molecular Formula: C29H37N5O2S2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.24
• IUPAC Name: 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane
• SMILES: CCC.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2C
• InChI: InChI=1S/C26H29N5O2S2.C3H8/c1-16-24-19(7-12-29-16)23(26(35-24)31-22(32)8-11-28-13-14-33-2)25-30-20-15-18(3-4-21(20)34-25)17-5-9-27-10-6-17;1-3-2/h3-6,9-10,15-16,28-29H,7-8,11-14H2,1-2H3,(H,31,32);3H2,1-2H3
• InChIKey: MJLUQSOLNNYRSA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane?

The IUPAC name of 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane (CID 145202192) is 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane.

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

The canonical SMILES for 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane is CCC.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2C.

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

The InChIKey is MJLUQSOLNNYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S2.C3H8/c1-16-24-19(7-12-29-16)23(26(35-24)31-22(32)8-11-28-13-14-33-2)25-30-20-15-18(3-4-21(20)34-25)17-5-9-27-10-6-17;1-3-2/h3-6,9-10,15-16,28-29H,7-8,11-14H2,1-2H3,(H,31,32);3H2,1-2H3.

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

3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane has a molecular weight of 551.78 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethylamino)-N-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;propane is sourced from PubChem (CID 145202192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).