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

C24H26N6OS — CID 1454781

IUPAC4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6OS/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/t23-/m1/s1
InChIKeyBEDLASVQJVOIHR-HSZRJFAPSA-N
MW446.58 g/mol
LogP3.59
Rot. Bonds7

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

4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol (PubChem CID 1454781) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol
PubChem CID1454781
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6OS/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/t23-/m1/s1
InChIKeyBEDLASVQJVOIHR-HSZRJFAPSA-N
XLogP3.59
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-ol
CID 3213464
1-cyclohexyl-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 3213458
1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 1438452
(3R)-3-methyl-1-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidine
CID 6557848
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1431340
4-[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 3193444
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449076
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3193439
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 1437603
1-[(R)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-ethylpiperazine
CID 51685867

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol (CID 1454781) is 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol?
The InChIKey is BEDLASVQJVOIHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N6OS/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/t23-/m1/s1.
What are the key properties of 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol?
4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol has a molecular weight of 446.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol is sourced from PubChem (CID 1454781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).