1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone

C49H40N10O5S — CID 91127479

About 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 91127479) has the molecular formula C49H40N10O5S and a molecular weight of 880.99 g/mol. Its IUPAC name is 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone
• PubChem CID: 91127479
• Molecular Formula: C49H40N10O5S
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.29
• IUPAC Name: 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(c2ncc(-c3ccc(-c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)c(C)n3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C49H40N10O5S/c1-29-35(44-47(51-24-23-50-44)63-33-15-11-31(12-16-33)45(61)46-55-36-7-3-4-8-37(36)56-46)19-20-38(53-29)40-27-52-43(30-21-25-59(26-22-30)42(60)28-62-2)48(57-40)64-34-17-13-32(14-18-34)54-49-58-39-9-5-6-10-41(39)65-49/h3-20,23-24,27,30H,21-22,25-26,28H2,1-2H3,(H,54,58)(H,55,56)
• InChIKey: MEYLQERQPJBOLJ-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 183.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone (CID 91127479) is 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2ncc(-c3ccc(-c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)c(C)n3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.

What is the InChIKey of 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone?

The InChIKey is MEYLQERQPJBOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N10O5S/c1-29-35(44-47(51-24-23-50-44)63-33-15-11-31(12-16-33)45(61)46-55-36-7-3-4-8-37(36)56-46)19-20-38(53-29)40-27-52-43(30-21-25-59(26-22-30)42(60)28-62-2)48(57-40)64-34-17-13-32(14-18-34)54-49-58-39-9-5-6-10-41(39)65-49/h3-20,23-24,27,30H,21-22,25-26,28H2,1-2H3,(H,54,58)(H,55,56).

What are the key properties of 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone?

1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 880.99 g/mol, XLogP of 9.70, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 91127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).