(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

C34H32N4O2S — CID 5224962

IUPAC(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C34H32N4O2S/c1-25-12-14-26(15-13-25)24-31-35-34(41-36-31)40-30-18-16-29(17-19-30)33(39)38-22-20-37(21-23-38)32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32H,20-24H2,1H3
InChIKeyRLXDVGLFNKKQME-UHFFFAOYSA-N
MW560.72 g/mol
LogP6.78
Rot. Bonds8

About (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 5224962) has the molecular formula C34H32N4O2S and a molecular weight of 560.72 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
PubChem CID5224962
Molecular FormulaC34H32N4O2S
Molecular Weight560.72 g/mol
Exact Mass560.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C34H32N4O2S/c1-25-12-14-26(15-13-25)24-31-35-34(41-36-31)40-30-18-16-29(17-19-30)33(39)38-22-20-37(21-23-38)32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32H,20-24H2,1H3
InChIKeyRLXDVGLFNKKQME-UHFFFAOYSA-N
XLogP6.78
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3369596
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4986120
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42775776
[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4997982
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(1-phenylethyl)acetamide
CID 3509663
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methanone
CID 121094263
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 5224962) is (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is Cc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)n2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The InChIKey is RLXDVGLFNKKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2S/c1-25-12-14-26(15-13-25)24-31-35-34(41-36-31)40-30-18-16-29(17-19-30)33(39)38-22-20-37(21-23-38)32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32H,20-24H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 560.72 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 5224962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).