1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride

C18H22ClFN6S — CID 6602666

IUPAC1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1.Cl
InChIInChI=1S/C18H21FN6S.ClH/c1-23-8-10-24(11-9-23)17(14-4-6-15(19)7-5-14)18-20-21-22-25(18)13-16-3-2-12-26-16;/h2-7,12,17H,8-11,13H2,1H3;1H
InChIKeyAONTYCYMJUJXPT-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.68
Rot. Bonds5

About 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride

1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (PubChem CID 6602666) has the molecular formula C18H22ClFN6S and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
PubChem CID6602666
Molecular FormulaC18H22ClFN6S
Molecular Weight408.93 g/mol
Exact Mass408.13
IUPAC Name1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
SMILESCN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1.Cl
InChIInChI=1S/C18H21FN6S.ClH/c1-23-8-10-24(11-9-23)17(14-4-6-15(19)7-5-14)18-20-21-22-25(18)13-16-3-2-12-26-16;/h2-7,12,17H,8-11,13H2,1H3;1H
InChIKeyAONTYCYMJUJXPT-UHFFFAOYSA-N
XLogP2.68
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride (CID 6602666) is 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is CN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1.Cl.
What is the InChIKey of 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
The InChIKey is AONTYCYMJUJXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6S.ClH/c1-23-8-10-24(11-9-23)17(14-4-6-15(19)7-5-14)18-20-21-22-25(18)13-16-3-2-12-26-16;/h2-7,12,17H,8-11,13H2,1H3;1H.
What are the key properties of 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride?
1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 6602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).