1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C44H49N13O6S2 — CID 91009532

About 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea

1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 91009532) has the molecular formula C44H49N13O6S2 and a molecular weight of 920.09 g/mol. Its IUPAC name is 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 91009532
• Molecular Formula: C44H49N13O6S2
• Molecular Weight: 920.09 g/mol
• Exact Mass: 919.34
• IUPAC Name: 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: COCc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)COCC(C)(C)c5nc(CCNC(=O)Nc6nc7ccc(-c8cn(C)nc8C)cc7s6)no5)n4)sc3c2)c1
• InChI: InChI=1S/C44H49N13O6S2/c1-25-30(21-57(6)54-25)28-9-11-32-34(18-28)65-42(49-32)53-40(59)47-15-13-36-51-38(63-56-36)44(4,5)24-61-23-43(2,3)37-50-35(55-62-37)12-14-46-39(58)52-41-48-31-10-8-27(17-33(31)64-41)29-16-26(22-60-7)19-45-20-29/h8-11,16-21H,12-15,22-24H2,1-7H3,(H2,46,48,52,58)(H2,47,49,53,59)
• InChIKey: ONMFPBLKPXZMCN-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 235.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.09
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The IUPAC name of 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 91009532) is 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

What is the SMILES notation for 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The canonical SMILES for 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea is COCc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)COCC(C)(C)c5nc(CCNC(=O)Nc6nc7ccc(-c8cn(C)nc8C)cc7s6)no5)n4)sc3c2)c1.

What is the InChIKey of 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

The InChIKey is ONMFPBLKPXZMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N13O6S2/c1-25-30(21-57(6)54-25)28-9-11-32-34(18-28)65-42(49-32)53-40(59)47-15-13-36-51-38(63-56-36)44(4,5)24-61-23-43(2,3)37-50-35(55-62-37)12-14-46-39(58)52-41-48-31-10-8-27(17-33(31)64-41)29-16-26(22-60-7)19-45-20-29/h8-11,16-21H,12-15,22-24H2,1-7H3,(H2,46,48,52,58)(H2,47,49,53,59).

What are the key properties of 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea?

1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 920.09 g/mol, XLogP of 7.59, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,3-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-3-[2-[5-[1-[2-[3-[2-[[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropoxy]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 91009532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).