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

C22H22Cl2N6O3 — CID 6603551

IUPAC[4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C22H21ClN6O3.ClH/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-3-13-31-16)27-9-11-28(12-10-27)22(30)19-8-4-14-32-19;/h1-8,13-14,20H,9-12,15H2;1H
InChIKeyQFHLGMCLJJCFEE-UHFFFAOYSA-N
MW489.36 g/mol
LogP3.53
Rot. Bonds6

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

[4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 6603551) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID6603551
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name[4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1
InChIInChI=1S/C22H21ClN6O3.ClH/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-3-13-31-16)27-9-11-28(12-10-27)22(30)19-8-4-14-32-19;/h1-8,13-14,20H,9-12,15H2;1H
InChIKeyQFHLGMCLJJCFEE-UHFFFAOYSA-N
XLogP3.53
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 6603551) is [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is Cl.O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2ccco2)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is QFHLGMCLJJCFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3.ClH/c23-18-7-2-1-6-17(18)20(21-24-25-26-29(21)15-16-5-3-13-31-16)27-9-11-28(12-10-27)22(30)19-8-4-14-32-19;/h1-8,13-14,20H,9-12,15H2;1H.
What are the key properties of [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 489.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 6603551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).