1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one

C30H31N3OS — CID 59178294

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCc1ccc(-c2csc(CC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C30H31N3OS/c1-23-12-14-24(15-13-23)28-22-35-29(31-28)20-27(34)21-32-16-18-33(19-17-32)30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,22,30H,16-21H2,1H3
InChIKeyRDGYDOUBEKDMGM-UHFFFAOYSA-N
MW481.67 g/mol
LogP5.64
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one

1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one (PubChem CID 59178294) has the molecular formula C30H31N3OS and a molecular weight of 481.67 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
PubChem CID59178294
Molecular FormulaC30H31N3OS
Molecular Weight481.67 g/mol
Exact Mass481.22
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCc1ccc(-c2csc(CC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C30H31N3OS/c1-23-12-14-24(15-13-23)28-22-35-29(31-28)20-27(34)21-32-16-18-33(19-17-32)30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,22,30H,16-21H2,1H3
InChIKeyRDGYDOUBEKDMGM-UHFFFAOYSA-N
XLogP5.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one with MolForge

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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 4091222
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 30485980
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
CID 59178282
2-[2-[4-(4-methylphenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazole
CID 22762529
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78825134
1-tert-butylsulfanyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-one
CID 79819644
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 10432016
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one (CID 59178294) is 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one is Cc1ccc(-c2csc(CC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is RDGYDOUBEKDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3OS/c1-23-12-14-24(15-13-23)28-22-35-29(31-28)20-27(34)21-32-16-18-33(19-17-32)30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,22,30H,16-21H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one?
1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 481.67 g/mol, XLogP of 5.64, 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)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 59178294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).