3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide

C65H84N16O6S6 — CID 137491788

About 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide

3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 137491788) has the molecular formula C65H84N16O6S6 and a molecular weight of 1377.89 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 137491788
• Molecular Formula: C65H84N16O6S6
• Molecular Weight: 1377.89 g/mol
• Exact Mass: 1376.51
• IUPAC Name: 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc(-c3ccccn3)cs1)CCN(CN1CCN(C(=O)c3csc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5C4CCCN(C(=O)c5csc(-c6c(NC(=O)CCNC(C)C)sc7c6CCNC7)n5)C4)n3)CC1)C2
• InChI: InChI=1S/C65H84N16O6S6/c1-38(2)68-21-14-51(83)76-61-53(41-11-18-67-31-48(41)91-61)59-74-47(36-89-59)65(86)81-24-8-9-40(32-81)56-57-43(12-20-71-56)55(63(93-57)77-52(84)15-22-69-39(3)4)60-73-46(35-90-60)64(85)80-28-26-78(27-29-80)37-79-25-16-42-49(33-79)92-62(75-50(82)13-19-66-23-30-87-5)54(42)58-72-45(34-88-58)44-10-6-7-17-70-44/h6-7,10,17,34-36,38-40,56,66-69,71H,8-9,11-16,18-33,37H2,1-5H3,(H,75,82)(H,76,83)(H,77,84)
• InChIKey: LZDDGBUZCXTWQY-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 255.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1377.89
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?

The IUPAC name of 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (CID 137491788) is 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.

What is the SMILES notation for 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?

The canonical SMILES for 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc(-c3ccccn3)cs1)CCN(CN1CCN(C(=O)c3csc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5C4CCCN(C(=O)c5csc(-c6c(NC(=O)CCNC(C)C)sc7c6CCNC7)n5)C4)n3)CC1)C2.

What is the InChIKey of 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?

The InChIKey is LZDDGBUZCXTWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H84N16O6S6/c1-38(2)68-21-14-51(83)76-61-53(41-11-18-67-31-48(41)91-61)59-74-47(36-89-59)65(86)81-24-8-9-40(32-81)56-57-43(12-20-71-56)55(63(93-57)77-52(84)15-22-69-39(3)4)60-73-46(35-90-60)64(85)80-28-26-78(27-29-80)37-79-25-16-42-49(33-79)92-62(75-50(82)13-19-66-23-30-87-5)54(42)58-72-45(34-88-58)44-10-6-7-17-70-44/h6-7,10,17,34-36,38-40,56,66-69,71H,8-9,11-16,18-33,37H2,1-5H3,(H,75,82)(H,76,83)(H,77,84).

What are the key properties of 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?

3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 1377.89 g/mol, XLogP of 8.68, 26 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethylamino)-N-[6-[[4-[2-[2-[3-(propan-2-ylamino)propanoylamino]-7-[1-[2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]methyl]-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 137491788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).