2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

C26H30N8O2S — CID 11663578

IUPAC2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIInChI=1S/C26H30N8O2S/c1-16-14-20(33(4)31-16)25-28-22-19-9-12-34(11-8-18(19)6-7-21(22)36-25)10-5-13-37-26-30-29-24(32(26)3)23-17(2)27-15-35-23/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyKHTUQDQSUXMHQA-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.21
Rot. Bonds7

About 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (PubChem CID 11663578) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
PubChem CID11663578
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
SMILESCc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1
InChIInChI=1S/C26H30N8O2S/c1-16-14-20(33(4)31-16)25-28-22-19-9-12-34(11-8-18(19)6-7-21(22)36-25)10-5-13-37-26-30-29-24(32(26)3)23-17(2)27-15-35-23/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyKHTUQDQSUXMHQA-UHFFFAOYSA-N
XLogP4.21
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine (CID 11663578) is 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is Cc1cc(-c2nc3c4c(ccc3o2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)CC4)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
The InChIKey is KHTUQDQSUXMHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-16-14-20(33(4)31-16)25-28-22-19-9-12-34(11-8-18(19)6-7-21(22)36-25)10-5-13-37-26-30-29-24(32(26)3)23-17(2)27-15-35-23/h6-7,14-15H,5,8-13H2,1-4H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine?
2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine has a molecular weight of 518.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine is sourced from PubChem (CID 11663578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).