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

C22H22ClFN6O2S — CID 6602650

IUPAC[4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H21FN6O2S.ClH/c23-17-7-5-16(6-8-17)20(21-24-25-26-29(21)15-18-3-2-14-32-18)27-9-11-28(12-10-27)22(30)19-4-1-13-31-19;/h1-8,13-14,20H,9-12,15H2;1H
InChIKeyYJLTYJFGTFYTDI-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.48
Rot. Bonds6

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

[4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 6602650) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID6602650
Molecular FormulaC22H22ClFN6O2S
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name[4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H21FN6O2S.ClH/c23-17-7-5-16(6-8-17)20(21-24-25-26-29(21)15-18-3-2-14-32-18)27-9-11-28(12-10-27)22(30)19-4-1-13-31-19;/h1-8,13-14,20H,9-12,15H2;1H
InChIKeyYJLTYJFGTFYTDI-UHFFFAOYSA-N
XLogP3.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 6602650) is [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is Cl.O=C(c1ccco1)N1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is YJLTYJFGTFYTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S.ClH/c23-17-7-5-16(6-8-17)20(21-24-25-26-29(21)15-18-3-2-14-32-18)27-9-11-28(12-10-27)22(30)19-4-1-13-31-19;/h1-8,13-14,20H,9-12,15H2;1H.
What are the key properties of [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 488.98 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 6602650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).