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

C49H39N9O5S — CID 91369866

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

2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one (PubChem CID 91369866) has the molecular formula C49H39N9O5S and a molecular weight of 865.98 g/mol. Its IUPAC name is 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one
• PubChem CID: 91369866
• Molecular Formula: C49H39N9O5S
• Molecular Weight: 865.98 g/mol
• Exact Mass: 865.28
• IUPAC Name: 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one
• SMILES: COc1cncc(-c2ncc(CC3(C)CCC(=O)C(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)C3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1
• InChI: InChI=1S/C49H39N9O5S/c1-49(20-19-40(59)36(25-49)43-46(52-22-21-51-43)62-33-15-11-29(12-16-33)44(60)45-56-37-7-3-4-8-38(37)57-45)24-32-27-53-42(30-23-35(61-2)28-50-26-30)47(54-32)63-34-17-13-31(14-18-34)55-48-58-39-9-5-6-10-41(39)64-48/h3-18,21-23,26-28,36H,19-20,24-25H2,1-2H3,(H,55,58)(H,56,57)
• InChIKey: LDQORZVBNHLSAO-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 179.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.98
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one (CID 91369866) is 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one.

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

The canonical SMILES for 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one is COc1cncc(-c2ncc(CC3(C)CCC(=O)C(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)C3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1.

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

The InChIKey is LDQORZVBNHLSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N9O5S/c1-49(20-19-40(59)36(25-49)43-46(52-22-21-51-43)62-33-15-11-29(12-16-33)44(60)45-56-37-7-3-4-8-38(37)57-45)24-32-27-53-42(30-23-35(61-2)28-50-26-30)47(54-32)63-34-17-13-31(14-18-34)55-48-58-39-9-5-6-10-41(39)64-48/h3-18,21-23,26-28,36H,19-20,24-25H2,1-2H3,(H,55,58)(H,56,57).

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

2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one has a molecular weight of 865.98 g/mol, XLogP of 10.47, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 91369866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).