[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

C27H30N6O3S — CID 1199147

IUPAC[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
SMILESCCOc1ccccc1N1CCN(C(=O)c2coc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C27H30N6O3S/c1-4-35-24-8-6-5-7-23(24)31-13-15-32(16-14-31)26(34)22-17-36-25(28-22)18-37-27-30-29-20(3)33(27)21-11-9-19(2)10-12-21/h5-12,17H,4,13-16,18H2,1-3H3
InChIKeyAAWZKAILEWRBRA-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.53
Rot. Bonds8

About [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

[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 (PubChem CID 1199147) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID1199147
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name[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
SMILESCCOc1ccccc1N1CCN(C(=O)c2coc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C27H30N6O3S/c1-4-35-24-8-6-5-7-23(24)31-13-15-32(16-14-31)26(34)22-17-36-25(28-22)18-37-27-30-29-20(3)33(27)21-11-9-19(2)10-12-21/h5-12,17H,4,13-16,18H2,1-3H3
InChIKeyAAWZKAILEWRBRA-UHFFFAOYSA-N
XLogP4.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

[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
[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-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
[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1199109
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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3891166
[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-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1198523
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 4000622
[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-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38414706

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1ccccc1N1CCN(C(=O)c2coc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of [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?
The InChIKey is AAWZKAILEWRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-4-35-24-8-6-5-7-23(24)31-13-15-32(16-14-31)26(34)22-17-36-25(28-22)18-37-27-30-29-20(3)33(27)21-11-9-19(2)10-12-21/h5-12,17H,4,13-16,18H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 518.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 1199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).