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

C28H27ClN4O3S — CID 3286847

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C28H27ClN4O3S/c1-19-6-8-20(9-7-19)16-26-30-28(37-31-26)36-25-17-21(10-11-24(25)35-2)27(34)33-14-12-32(13-15-33)23-5-3-4-22(29)18-23/h3-11,17-18H,12-16H2,1-2H3
InChIKeyAYCZJXSERMASRG-UHFFFAOYSA-N
MW535.07 g/mol
LogP5.85
Rot. Bonds7

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

[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 3286847) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
PubChem CID3286847
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C28H27ClN4O3S/c1-19-6-8-20(9-7-19)16-26-30-28(37-31-26)36-25-17-21(10-11-24(25)35-2)27(34)33-14-12-32(13-15-33)23-5-3-4-22(29)18-23/h3-11,17-18H,12-16H2,1-2H3
InChIKeyAYCZJXSERMASRG-UHFFFAOYSA-N
XLogP5.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737
[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 3370282
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3925927
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5030338
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3610985
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4035009
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 3286847) is [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The InChIKey is AYCZJXSERMASRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-19-6-8-20(9-7-19)16-26-30-28(37-31-26)36-25-17-21(10-11-24(25)35-2)27(34)33-14-12-32(13-15-33)23-5-3-4-22(29)18-23/h3-11,17-18H,12-16H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 535.07 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 3286847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).