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

C24H26N6OS — CID 1447806

IUPAC1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN([C@@H](c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1
InChIInChI=1S/C24H26N6OS/c1-31-21-11-9-20(10-12-21)28-13-15-29(16-14-28)23(19-6-3-2-4-7-19)24-25-26-27-30(24)18-22-8-5-17-32-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyUGBAYMJDLDCSHY-QHCPKHFHSA-N
MW446.58 g/mol
LogP3.70
Rot. Bonds7

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

1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 1447806) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID1447806
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(N2CCN([C@@H](c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1
InChIInChI=1S/C24H26N6OS/c1-31-21-11-9-20(10-12-21)28-13-15-29(16-14-28)23(19-6-3-2-4-7-19)24-25-26-27-30(24)18-22-8-5-17-32-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyUGBAYMJDLDCSHY-QHCPKHFHSA-N
XLogP3.70
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1446260
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-phenylpiperazine
CID 3209960
1-(2-methoxyphenyl)-4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210274
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 1446248
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
2-[4-[phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 127042724
1-(2-fluorophenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447798
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (CID 1447806) is 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is COc1ccc(N2CCN([C@@H](c3ccccc3)c3nnnn3Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is UGBAYMJDLDCSHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-31-21-11-9-20(10-12-21)28-13-15-29(16-14-28)23(19-6-3-2-4-7-19)24-25-26-27-30(24)18-22-8-5-17-32-22/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 446.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 1447806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).