3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole

C26H24Cl2N4OS — CID 43949835

IUPAC3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole
SMILESClc1ccc(COc2nsnc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H24Cl2N4OS/c27-22-12-11-19(17-23(22)28)18-33-26-25(29-34-30-26)32-15-13-31(14-16-32)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2
InChIKeyQSTIEJUVJJXKJH-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.34
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole

3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949835) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949835
Molecular FormulaC26H24Cl2N4OS
Molecular Weight511.48 g/mol
Exact Mass510.10
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole
SMILESClc1ccc(COc2nsnc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H24Cl2N4OS/c27-22-12-11-19(17-23(22)28)18-33-26-25(29-34-30-26)32-15-13-31(14-16-32)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2
InChIKeyQSTIEJUVJJXKJH-UHFFFAOYSA-N
XLogP6.34
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole with MolForge

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Related Compounds

3-(4-benzhydrylpiperazin-1-yl)-N'-[2-(3,4-dichlorophenyl)acetyl]propanehydrazide
CID 5112014
3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
CID 43949457
(1R)-N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990873
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491599
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
CID 19136335
4-(4-benzhydrylpiperazin-1-yl)quinazoline
CID 1413844
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692
(1R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 55190099
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 51995684
1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3938650
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole (CID 43949835) is 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole is Clc1ccc(COc2nsnc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is QSTIEJUVJJXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c27-22-12-11-19(17-23(22)28)18-33-26-25(29-34-30-26)32-15-13-31(14-16-32)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole?
3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 511.48 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-4-[(3,4-dichlorophenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).