4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride

C24H27ClN6OS — CID 6603456

IUPAC4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride
SMILESCl.Oc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6OS.ClH/c31-21-10-8-20(9-11-21)28-14-16-29(17-15-28)23(22-7-4-18-32-22)24-25-26-27-30(24)13-12-19-5-2-1-3-6-19;/h1-11,18,23,31H,12-17H2;1H
InChIKeyQJWNCDCQWJBLEM-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.02
Rot. Bonds7

About 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride

4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride (PubChem CID 6603456) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride
PubChem CID6603456
Molecular FormulaC24H27ClN6OS
Molecular Weight483.04 g/mol
Exact Mass482.17
IUPAC Name4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride
SMILESCl.Oc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6OS.ClH/c31-21-10-8-20(9-11-21)28-14-16-29(17-15-28)23(22-7-4-18-32-22)24-25-26-27-30(24)13-12-19-5-2-1-3-6-19;/h1-11,18,23,31H,12-17H2;1H
InChIKeyQJWNCDCQWJBLEM-UHFFFAOYSA-N
XLogP4.02
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride?
The IUPAC name of 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride (CID 6603456) is 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride.
What is the SMILES notation for 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride?
The canonical SMILES for 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride is Cl.Oc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride?
The InChIKey is QJWNCDCQWJBLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS.ClH/c31-21-10-8-20(9-11-21)28-14-16-29(17-15-28)23(22-7-4-18-32-22)24-25-26-27-30(24)13-12-19-5-2-1-3-6-19;/h1-11,18,23,31H,12-17H2;1H.
What are the key properties of 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride?
4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride has a molecular weight of 483.04 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol;hydrochloride is sourced from PubChem (CID 6603456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).