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

C29H30N4O3S — CID 3922737

IUPAC(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C29H30N4O3S/c1-21-8-10-22(11-9-21)18-27-30-29(37-31-27)36-26-19-24(12-13-25(26)35-2)28(34)33-16-14-32(15-17-33)20-23-6-4-3-5-7-23/h3-13,19H,14-18,20H2,1-2H3
InChIKeyXUBFHXPRMIZJNP-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.20
Rot. Bonds8

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

(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (PubChem CID 3922737) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
PubChem CID3922737
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C29H30N4O3S/c1-21-8-10-22(11-9-21)18-27-30-29(37-31-27)36-26-19-24(12-13-25(26)35-2)28(34)33-16-14-32(15-17-33)20-23-6-4-3-5-7-23/h3-13,19H,14-18,20H2,1-2H3
InChIKeyXUBFHXPRMIZJNP-UHFFFAOYSA-N
XLogP5.20
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 3370282
[4-(3-chlorophenyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3286847
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3610985
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3527797
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4035009
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxy-N-(4-methylphenyl)benzamide
CID 5193138
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-[(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-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone (CID 3922737) is (4-benzylpiperazin-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-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Oc1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
The InChIKey is XUBFHXPRMIZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-21-8-10-22(11-9-21)18-27-30-29(37-31-27)36-26-19-24(12-13-25(26)35-2)28(34)33-16-14-32(15-17-33)20-23-6-4-3-5-7-23/h3-13,19H,14-18,20H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone has a molecular weight of 514.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone is sourced from PubChem (CID 3922737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).