[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

C26H24ClN3O2S — CID 5211155

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1cccc2oc(SCc3cccc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)nc12
InChIInChI=1S/C26H24ClN3O2S/c1-18-6-4-11-23-24(18)28-26(32-23)33-17-19-7-5-8-20(16-19)25(31)30-14-12-29(13-15-30)22-10-3-2-9-21(22)27/h2-11,16H,12-15,17H2,1H3
InChIKeyAUKKOPAXAPCQJU-UHFFFAOYSA-N
MW478.02 g/mol
LogP6.04
Rot. Bonds5

About [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 5211155) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
PubChem CID5211155
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1cccc2oc(SCc3cccc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)nc12
InChIInChI=1S/C26H24ClN3O2S/c1-18-6-4-11-23-24(18)28-26(32-23)33-17-19-7-5-8-20(16-19)25(31)30-14-12-29(13-15-30)22-10-3-2-9-21(22)27/h2-11,16H,12-15,17H2,1H3
InChIKeyAUKKOPAXAPCQJU-UHFFFAOYSA-N
XLogP6.04
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone with MolForge

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Related Compounds

1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 1200747
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 811225
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 1200875
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3878115
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236992
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
(4-ethylpiperazin-1-yl)-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200687

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 5211155) is [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is Cc1cccc2oc(SCc3cccc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)nc12.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is AUKKOPAXAPCQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-18-6-4-11-23-24(18)28-26(32-23)33-17-19-7-5-8-20(16-19)25(31)30-14-12-29(13-15-30)22-10-3-2-9-21(22)27/h2-11,16H,12-15,17H2,1H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 478.02 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 5211155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).