[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

C30H25Cl3N6O2S — CID 42663935

IUPAC[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
SMILESO=C(c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H25Cl3N6O2S/c31-22-11-10-21(17-24(22)33)39-27(16-20-6-2-1-3-7-20)35-36-30(39)42-19-28-34-25(18-41-28)29(40)38-14-12-37(13-15-38)26-9-5-4-8-23(26)32/h1-11,17-18H,12-16,19H2
InChIKeyFAXSNEOSAPXFIS-UHFFFAOYSA-N
MW640.00 g/mol
LogP7.06
Rot. Bonds8

About [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

[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 (PubChem CID 42663935) has the molecular formula C30H25Cl3N6O2S and a molecular weight of 640.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42663935
Molecular FormulaC30H25Cl3N6O2S
Molecular Weight640.00 g/mol
Exact Mass638.08
IUPAC Name[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
SMILESO=C(c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H25Cl3N6O2S/c31-22-11-10-21(17-24(22)33)39-27(16-20-6-2-1-3-7-20)35-36-30(39)42-19-28-34-25(18-41-28)29(40)38-14-12-37(13-15-38)26-9-5-4-8-23(26)32/h1-11,17-18H,12-16,19H2
InChIKeyFAXSNEOSAPXFIS-UHFFFAOYSA-N
XLogP7.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.00
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3573885
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3898038
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42768674
[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-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42741939
[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-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3964699
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [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?
The InChIKey is FAXSNEOSAPXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N6O2S/c31-22-11-10-21(17-24(22)33)39-27(16-20-6-2-1-3-7-20)35-36-30(39)42-19-28-34-25(18-41-28)29(40)38-14-12-37(13-15-38)26-9-5-4-8-23(26)32/h1-11,17-18H,12-16,19H2.
What are the key properties of [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?
[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 has a molecular weight of 640.00 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42663935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).