2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide

C22H24N4O2S — CID 108504775

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESO=C(NC1=NCCS1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c27-20(24-22-23-11-16-29-22)21(28)26-14-12-25(13-15-26)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27)
InChIKeyXGTXOUMUCMEJPL-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.14
Rot. Bonds3

About 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide (PubChem CID 108504775) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide
PubChem CID108504775
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESO=C(NC1=NCCS1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2S/c27-20(24-22-23-11-16-29-22)21(28)26-14-12-25(13-15-26)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27)
InChIKeyXGTXOUMUCMEJPL-UHFFFAOYSA-N
XLogP2.14
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide (CID 108504775) is 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide is O=C(NC1=NCCS1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide?
The InChIKey is XGTXOUMUCMEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20(24-22-23-11-16-29-22)21(28)26-14-12-25(13-15-26)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide has a molecular weight of 408.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108504775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).