4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C22H26N6OS2 — CID 11568714

IUPAC4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIInChI=1S/C22H26N6OS2/c1-14-20(29-13-23-14)21-25-26-22(27(21)3)30-10-4-7-28-8-5-16-11-18-19(31-15(2)24-18)12-17(16)6-9-28/h11-13H,4-10H2,1-3H3
InChIKeyGNAFTHDBPJUMAT-UHFFFAOYSA-N
MW454.63 g/mol
LogP4.28
Rot. Bonds6

About 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 11568714) has the molecular formula C22H26N6OS2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID11568714
Molecular FormulaC22H26N6OS2
Molecular Weight454.63 g/mol
Exact Mass454.16
IUPAC Name4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIInChI=1S/C22H26N6OS2/c1-14-20(29-13-23-14)21-25-26-22(27(21)3)30-10-4-7-28-8-5-16-11-18-19(31-15(2)24-18)12-17(16)6-9-28/h11-13H,4-10H2,1-3H3
InChIKeyGNAFTHDBPJUMAT-UHFFFAOYSA-N
XLogP4.28
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 11568714) is 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is GNAFTHDBPJUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS2/c1-14-20(29-13-23-14)21-25-26-22(27(21)3)30-10-4-7-28-8-5-16-11-18-19(31-15(2)24-18)12-17(16)6-9-28/h11-13H,4-10H2,1-3H3.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 454.63 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 11568714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).