formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

C25H29N7O3S — CID 11656374

IUPACformic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1.O=CO
InChIInChI=1S/C24H27N7OS.CH2O2/c1-16-14-26-22(15-25-16)23-27-28-24(30(23)3)33-11-10-31-8-6-18-4-5-20(13-19(18)7-9-31)21-12-17(2)32-29-21;2-1-3/h4-5,12-15H,6-11H2,1-3H3;1H,(H,2,3)
InChIKeyWUFIYGGYHBTLJY-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.44
Rot. Bonds6

About formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 11656374) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

Molecular Properties

Compound Nameformic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
PubChem CID11656374
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Nameformic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
SMILESCc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1.O=CO
InChIInChI=1S/C24H27N7OS.CH2O2/c1-16-14-26-22(15-25-16)23-27-28-24(30(23)3)33-11-10-31-8-6-18-4-5-20(13-19(18)7-9-31)21-12-17(2)32-29-21;2-1-3/h4-5,12-15H,6-11H2,1-3H3;1H,(H,2,3)
InChIKeyWUFIYGGYHBTLJY-UHFFFAOYSA-N
XLogP3.44
TPSA123.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The IUPAC name of formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 11656374) is formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.
What is the SMILES notation for formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The canonical SMILES for formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is Cc1cnc(-c2nnc(SCCN3CCc4ccc(-c5cc(C)on5)cc4CC3)n2C)cn1.O=CO.
What is the InChIKey of formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
The InChIKey is WUFIYGGYHBTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS.CH2O2/c1-16-14-26-22(15-25-16)23-27-28-24(30(23)3)33-11-10-31-8-6-18-4-5-20(13-19(18)7-9-31)21-12-17(2)32-29-21;2-1-3/h4-5,12-15H,6-11H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?
formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole has a molecular weight of 507.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-3-[3-[2-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is sourced from PubChem (CID 11656374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).