[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C27H23ClN6O2S2 — CID 3418496

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H23ClN6O2S2/c28-20-9-4-5-10-22(20)32-12-14-33(15-13-32)26(35)21-17-37-24(29-21)18-38-27-31-30-25(23-11-6-16-36-23)34(27)19-7-2-1-3-8-19/h1-11,16-17H,12-15,18H2
InChIKeyFHESHCFXIOBGBJ-UHFFFAOYSA-N
MW563.11 g/mol
LogP5.89
Rot. Bonds7

About [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3418496) has the molecular formula C27H23ClN6O2S2 and a molecular weight of 563.11 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
PubChem CID3418496
Molecular FormulaC27H23ClN6O2S2
Molecular Weight563.11 g/mol
Exact Mass562.10
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H23ClN6O2S2/c28-20-9-4-5-10-22(20)32-12-14-33(15-13-32)26(35)21-17-37-24(29-21)18-38-27-31-30-25(23-11-6-16-36-23)34(27)19-7-2-1-3-8-19/h1-11,16-17H,12-15,18H2
InChIKeyFHESHCFXIOBGBJ-UHFFFAOYSA-N
XLogP5.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3883628
[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3523385
[2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5033121
[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1200609
1-[4-[2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3573886
[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
(2,6-dimethylmorpholin-4-yl)-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3935182
[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3957261
(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3973309
[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4221386
[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6040556
(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4637556

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3418496) is [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is FHESHCFXIOBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2S2/c28-20-9-4-5-10-22(20)32-12-14-33(15-13-32)26(35)21-17-37-24(29-21)18-38-27-31-30-25(23-11-6-16-36-23)34(27)19-7-2-1-3-8-19/h1-11,16-17H,12-15,18H2.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 563.11 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3418496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).