2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole

C25H32N4O2S — CID 58269751

IUPAC2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CCc3nncs3)cc2)CC1
InChIInChI=1S/C25H32N4O2S/c1-30-24-7-3-2-6-23(24)29-17-15-28(16-18-29)14-4-5-19-31-22-11-8-21(9-12-22)10-13-25-27-26-20-32-25/h2-3,6-9,11-12,20H,4-5,10,13-19H2,1H3
InChIKeyRJVMGGAMJCMCCP-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.31
Rot. Bonds11

About 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole

2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole (PubChem CID 58269751) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole
PubChem CID58269751
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(CCc3nncs3)cc2)CC1
InChIInChI=1S/C25H32N4O2S/c1-30-24-7-3-2-6-23(24)29-17-15-28(16-18-29)14-4-5-19-31-22-11-8-21(9-12-22)10-13-25-27-26-20-32-25/h2-3,6-9,11-12,20H,4-5,10,13-19H2,1H3
InChIKeyRJVMGGAMJCMCCP-UHFFFAOYSA-N
XLogP4.31
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
CID 66909941
1-[4-[4-[2-(1,3-dihydrotetrazol-2-yl)ethyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 143901767
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[4-[4-(tetrazol-2-ylmethyl)phenoxy]butyl]piperazine
CID 44538141
1-(2-methoxyphenyl)-4-[4-[4-[(5-methyltetrazol-1-yl)methyl]phenoxy]butyl]piperazine
CID 44538353
1-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy]butyl]-4-(2-methoxyphenyl)piperazine
CID 44538453
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
N-amino-N-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]methanimidamide
CID 143901770
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3,4-oxadiazole
CID 13062009
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole (CID 58269751) is 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole is COc1ccccc1N1CCN(CCCCOc2ccc(CCc3nncs3)cc2)CC1.
What is the InChIKey of 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole?
The InChIKey is RJVMGGAMJCMCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-30-24-7-3-2-6-23(24)29-17-15-28(16-18-29)14-4-5-19-31-22-11-8-21(9-12-22)10-13-25-27-26-20-32-25/h2-3,6-9,11-12,20H,4-5,10,13-19H2,1H3.
What are the key properties of 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole?
2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole has a molecular weight of 452.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58269751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).