1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine

C24H25FN6OS — CID 1448442

IUPAC1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C24H25FN6OS/c1-32-21-5-2-4-20(16-21)29-11-13-30(14-12-29)23(18-7-9-19(25)10-8-18)24-26-27-28-31(24)17-22-6-3-15-33-22/h2-10,15-16,23H,11-14,17H2,1H3/t23-/m0/s1
InChIKeyRNMIXSZAYPQCHU-QHCPKHFHSA-N
MW464.57 g/mol
LogP3.84
Rot. Bonds7

About 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine

1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine (PubChem CID 1448442) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
PubChem CID1448442
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1
InChIInChI=1S/C24H25FN6OS/c1-32-21-5-2-4-20(16-21)29-11-13-30(14-12-29)23(18-7-9-19(25)10-8-18)24-26-27-28-31(24)17-22-6-3-15-33-22/h2-10,15-16,23H,11-14,17H2,1H3/t23-/m0/s1
InChIKeyRNMIXSZAYPQCHU-QHCPKHFHSA-N
XLogP3.84
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine (CID 1448442) is 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine is COc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine?
The InChIKey is RNMIXSZAYPQCHU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-32-21-5-2-4-20(16-21)29-11-13-30(14-12-29)23(18-7-9-19(25)10-8-18)24-26-27-28-31(24)17-22-6-3-15-33-22/h2-10,15-16,23H,11-14,17H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine?
1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine has a molecular weight of 464.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine is sourced from PubChem (CID 1448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).