1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine

C23H22F2N6S — CID 1438452

IUPAC1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESFc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H22F2N6S/c24-18-5-3-17(4-6-18)16-31-23(26-27-28-31)22(21-2-1-15-32-21)30-13-11-29(12-14-30)20-9-7-19(25)8-10-20/h1-10,15,22H,11-14,16H2/t22-/m1/s1
InChIKeyPASGGEPJSHEJRO-JOCHJYFZSA-N
MW452.53 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine

1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (PubChem CID 1438452) has the molecular formula C23H22F2N6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
PubChem CID1438452
Molecular FormulaC23H22F2N6S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESFc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H22F2N6S/c24-18-5-3-17(4-6-18)16-31-23(26-27-28-31)22(21-2-1-15-32-21)30-13-11-29(12-14-30)20-9-7-19(25)8-10-20/h1-10,15,22H,11-14,16H2/t22-/m1/s1
InChIKeyPASGGEPJSHEJRO-JOCHJYFZSA-N
XLogP3.97
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 51685873
1-[(S)-(1-benzyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1446365
1-[(R)-(1-benzyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1446363
1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3193439
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998
1-(4-fluorophenyl)-4-[(4-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209982
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-[(R)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-ethylpiperazine
CID 51685867
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1454781
4-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]thiomorpholine
CID 1432179

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (CID 1438452) is 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine is Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The InChIKey is PASGGEPJSHEJRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22F2N6S/c24-18-5-3-17(4-6-18)16-31-23(26-27-28-31)22(21-2-1-15-32-21)30-13-11-29(12-14-30)20-9-7-19(25)8-10-20/h1-10,15,22H,11-14,16H2/t22-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine has a molecular weight of 452.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 1438452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).