1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone

C34H31N3O2S — CID 4169635

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H31N3O2S/c38-30(25-40-34-35-31(26-13-5-1-6-14-26)33(39-34)29-19-11-4-12-20-29)36-21-23-37(24-22-36)32(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,32H,21-25H2
InChIKeyDLDSBNMUWOCRNG-UHFFFAOYSA-N
MW545.71 g/mol
LogP7.03
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone (PubChem CID 4169635) has the molecular formula C34H31N3O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
PubChem CID4169635
Molecular FormulaC34H31N3O2S
Molecular Weight545.71 g/mol
Exact Mass545.21
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H31N3O2S/c38-30(25-40-34-35-31(26-13-5-1-6-14-26)33(39-34)29-19-11-4-12-20-29)36-21-23-37(24-22-36)32(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,32H,21-25H2
InChIKeyDLDSBNMUWOCRNG-UHFFFAOYSA-N
XLogP7.03
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 60514070
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2609655
N-cyclopentyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3964090
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 45468337
N-(3-chloro-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 5024827
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
ethyl 4-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27954713
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3894765
2-[[4,5-bis(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]sulfanyl]acetic acid
CID 21408561
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone (CID 4169635) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The InChIKey is DLDSBNMUWOCRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O2S/c38-30(25-40-34-35-31(26-13-5-1-6-14-26)33(39-34)29-19-11-4-12-20-29)36-21-23-37(24-22-36)32(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,32H,21-25H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone has a molecular weight of 545.71 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).