4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one

C45H38N10O5S — CID 91588245

About 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one

4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one (PubChem CID 91588245) has the molecular formula C45H38N10O5S and a molecular weight of 830.93 g/mol. Its IUPAC name is 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
• PubChem CID: 91588245
• Molecular Formula: C45H38N10O5S
• Molecular Weight: 830.93 g/mol
• Exact Mass: 830.27
• IUPAC Name: 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
• SMILES: CC1CN(c2ncc(C3CCC(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CO3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1
• InChI: InChI=1S/C45H38N10O5S/c1-26-23-55(24-38(56)49-26)42-44(60-31-17-13-29(14-18-31)50-45-54-34-8-4-5-9-37(34)61-45)53-35(22-48-42)36-19-12-28(25-58-36)39-43(47-21-20-46-39)59-30-15-10-27(11-16-30)40(57)41-51-32-6-2-3-7-33(32)52-41/h2-11,13-18,20-22,26,28,36H,12,19,23-25H2,1H3,(H,49,56)(H,50,54)(H,51,52)
• InChIKey: ITHWDGIAYJNPQI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 182.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.93
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one (CID 91588245) is 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one.

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

The canonical SMILES for 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one is CC1CN(c2ncc(C3CCC(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CO3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.

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

The InChIKey is ITHWDGIAYJNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N10O5S/c1-26-23-55(24-38(56)49-26)42-44(60-31-17-13-29(14-18-31)50-45-54-34-8-4-5-9-37(34)61-45)53-35(22-48-42)36-19-12-28(25-58-36)39-43(47-21-20-46-39)59-30-15-10-27(11-16-30)40(57)41-51-32-6-2-3-7-33(32)52-41/h2-11,13-18,20-22,26,28,36H,12,19,23-25H2,1H3,(H,49,56)(H,50,54)(H,51,52).

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

4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one has a molecular weight of 830.93 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one is sourced from PubChem (CID 91588245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).