1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione

C18H22N8OS — CID 2454380

IUPAC1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
SMILESCOc1ccc(C)cc1-n1nnn(CN2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C18H22N8OS/c1-14-4-5-16(27-2)15(12-14)26-18(28)25(21-22-26)13-23-8-10-24(11-9-23)17-19-6-3-7-20-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyZGNUDVDSTNUMQB-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.69
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione

1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione (PubChem CID 2454380) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
PubChem CID2454380
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
SMILESCOc1ccc(C)cc1-n1nnn(CN2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C18H22N8OS/c1-14-4-5-16(27-2)15(12-14)26-18(28)25(21-22-26)13-23-8-10-24(11-9-23)17-19-6-3-7-20-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyZGNUDVDSTNUMQB-UHFFFAOYSA-N
XLogP1.69
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-5-methylphenyl)acetate
CID 8543377
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110336780
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232122
2-methoxy-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 82071195
5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 26939336
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione (CID 2454380) is 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione is COc1ccc(C)cc1-n1nnn(CN2CCN(c3ncccn3)CC2)c1=S.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione?
The InChIKey is ZGNUDVDSTNUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-14-4-5-16(27-2)15(12-14)26-18(28)25(21-22-26)13-23-8-10-24(11-9-23)17-19-6-3-7-20-17/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione?
1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione has a molecular weight of 398.50 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione is sourced from PubChem (CID 2454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).