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

C48H43N9O5S — CID 91587583

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

1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone (PubChem CID 91587583) has the molecular formula C48H43N9O5S and a molecular weight of 858.00 g/mol. Its IUPAC name is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone
• PubChem CID: 91587583
• Molecular Formula: C48H43N9O5S
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.31
• IUPAC Name: 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone
• SMILES: O=C(c1ccc(Oc2nccnc2C2CCN(C(=O)Cc3cnc(C4CCCC(O)C4)c(Oc4ccc(Nc5nc6ccccc6s5)cc4)n3)CC2)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C48H43N9O5S/c58-34-7-5-6-31(26-34)43-47(62-36-18-14-32(15-19-36)53-48-56-39-10-3-4-11-40(39)63-48)52-33(28-51-43)27-41(59)57-24-20-29(21-25-57)42-46(50-23-22-49-42)61-35-16-12-30(13-17-35)44(60)45-54-37-8-1-2-9-38(37)55-45/h1-4,8-19,22-23,28-29,31,34,58H,5-7,20-21,24-27H2,(H,53,56)(H,54,55)
• InChIKey: RSZRUFNJWPMRDJ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 181.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.00
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone (CID 91587583) is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone.

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

The canonical SMILES for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone is O=C(c1ccc(Oc2nccnc2C2CCN(C(=O)Cc3cnc(C4CCCC(O)C4)c(Oc4ccc(Nc5nc6ccccc6s5)cc4)n3)CC2)cc1)c1nc2ccccc2[nH]1.

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

The InChIKey is RSZRUFNJWPMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N9O5S/c58-34-7-5-6-31(26-34)43-47(62-36-18-14-32(15-19-36)53-48-56-39-10-3-4-11-40(39)63-48)52-33(28-51-43)27-41(59)57-24-20-29(21-25-57)42-46(50-23-22-49-42)61-35-16-12-30(13-17-35)44(60)45-54-37-8-1-2-9-38(37)55-45/h1-4,8-19,22-23,28-29,31,34,58H,5-7,20-21,24-27H2,(H,53,56)(H,54,55).

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

1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone has a molecular weight of 858.00 g/mol, XLogP of 9.28, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 91587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).