1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

C20H23FN6OS — CID 9330481

IUPAC1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESCOc1ccc(F)cc1CN1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H23FN6OS/c1-28-19-8-7-17(21)13-16(19)14-24-9-11-25(12-10-24)15-26-20(29)27(23-22-26)18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJZSGAOPXNDMKHT-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.72
Rot. Bonds6

About 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione (PubChem CID 9330481) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
PubChem CID9330481
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESCOc1ccc(F)cc1CN1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H23FN6OS/c1-28-19-8-7-17(21)13-16(19)14-24-9-11-25(12-10-24)15-26-20(29)27(23-22-26)18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyJZSGAOPXNDMKHT-UHFFFAOYSA-N
XLogP2.72
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9330629
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 8972159
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9330466
1-(2-chlorophenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 38749302
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
CID 2454380
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9330643
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9330687

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione (CID 9330481) is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione is COc1ccc(F)cc1CN1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The InChIKey is JZSGAOPXNDMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-28-19-8-7-17(21)13-16(19)14-24-9-11-25(12-10-24)15-26-20(29)27(23-22-26)18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione has a molecular weight of 414.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione is sourced from PubChem (CID 9330481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).