[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C25H25FN6O2S — CID 1199176

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESCc1cccc(-n2c(C)nnc2SCc2nc(C(=O)N3CCN(c4ccccc4F)CC3)co2)c1
InChIInChI=1S/C25H25FN6O2S/c1-17-6-5-7-19(14-17)32-18(2)28-29-25(32)35-16-23-27-21(15-34-23)24(33)31-12-10-30(11-13-31)22-9-4-3-8-20(22)26/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyVCHCHDRPBBELGJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.27
Rot. Bonds6

About [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 1199176) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
PubChem CID1199176
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESCc1cccc(-n2c(C)nnc2SCc2nc(C(=O)N3CCN(c4ccccc4F)CC3)co2)c1
InChIInChI=1S/C25H25FN6O2S/c1-17-6-5-7-19(14-17)32-18(2)28-29-25(32)35-16-23-27-21(15-34-23)24(33)31-12-10-30(11-13-31)22-9-4-3-8-20(22)26/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyVCHCHDRPBBELGJ-UHFFFAOYSA-N
XLogP4.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1199190
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3891166
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199083
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199105
N-(2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 42664044
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199147
[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42769689
ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 1198632
[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199097
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 3997033
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199187
N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 3897628

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 1199176) is [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is Cc1cccc(-n2c(C)nnc2SCc2nc(C(=O)N3CCN(c4ccccc4F)CC3)co2)c1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is VCHCHDRPBBELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-17-6-5-7-19(14-17)32-18(2)28-29-25(32)35-16-23-27-21(15-34-23)24(33)31-12-10-30(11-13-31)22-9-4-3-8-20(22)26/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 1199176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).