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

C22H21FN6O2S — CID 656214

IUPAC[4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H21FN6O2S/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-4-14-32-16)27-9-11-28(12-10-27)22(30)19-8-3-13-31-19/h1-8,13-14,20H,9-12,15H2
InChIKeyUKUZSCCQLYZLPD-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.06
Rot. Bonds6

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

[4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 656214) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID656214
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name[4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1
InChIInChI=1S/C22H21FN6O2S/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-4-14-32-16)27-9-11-28(12-10-27)22(30)19-8-3-13-31-19/h1-8,13-14,20H,9-12,15H2
InChIKeyUKUZSCCQLYZLPD-UHFFFAOYSA-N
XLogP3.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 656214) is [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is UKUZSCCQLYZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-4-14-32-16)27-9-11-28(12-10-27)22(30)19-8-3-13-31-19/h1-8,13-14,20H,9-12,15H2.
What are the key properties of [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 452.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 656214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).