1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C45H45N13O5S2 — CID 90947533

About 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea

1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 90947533) has the molecular formula C45H45N13O5S2 and a molecular weight of 912.07 g/mol. Its IUPAC name is 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 90947533
• Molecular Formula: C45H45N13O5S2
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.31
• IUPAC Name: 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: CC(C)(CCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc5[nH]ncc5c4)cc3s2)no1)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc(CO)nc4)cc3s2)no1
• InChI: InChI=1S/C45H45N13O5S2/c1-44(2,38-52-36(57-62-38)13-17-46-40(60)54-42-50-32-11-7-26(20-34(32)64-42)25-6-10-31-29(19-25)23-49-56-31)15-16-45(3,4)39-53-37(58-63-39)14-18-47-41(61)55-43-51-33-12-8-27(21-35(33)65-43)28-5-9-30(24-59)48-22-28/h5-12,19-23,59H,13-18,24H2,1-4H3,(H,49,56)(H2,46,50,54,60)(H2,47,51,55,61)
• InChIKey: IEBZHZQRKLWOPK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 247.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The IUPAC name of 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 90947533) is 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

What is the SMILES notation for 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The canonical SMILES for 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea is CC(C)(CCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc5[nH]ncc5c4)cc3s2)no1)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc(CO)nc4)cc3s2)no1.

What is the InChIKey of 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The InChIKey is IEBZHZQRKLWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N13O5S2/c1-44(2,38-52-36(57-62-38)13-17-46-40(60)54-42-50-32-11-7-26(20-34(32)64-42)25-6-10-31-29(19-25)23-49-56-31)15-16-45(3,4)39-53-37(58-63-39)14-18-47-41(61)55-43-51-33-12-8-27(21-35(33)65-43)28-5-9-30(24-59)48-22-28/h5-12,19-23,59H,13-18,24H2,1-4H3,(H,49,56)(H2,46,50,54,60)(H2,47,51,55,61).

What are the key properties of 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 912.07 g/mol, XLogP of 8.53, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 90947533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).