1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine

C21H28N6S — CID 1447737

IUPAC1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
SMILESCC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N6S/c1-17(2)15-20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyQLQBGZXIFQTVTI-FQEVSTJZSA-N
MW396.56 g/mol
LogP3.69
Rot. Bonds7

About 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine

1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine (PubChem CID 1447737) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
PubChem CID1447737
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
SMILESCC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N6S/c1-17(2)15-20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyQLQBGZXIFQTVTI-FQEVSTJZSA-N
XLogP3.69
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447732
2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
CID 1447723
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
1-cyclohexyl-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210251
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210263
1-(4-nitrophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 51685172
1-(4-methoxyphenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447806
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 1447118
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 653717
1-(2-fluorophenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]pentyl]piperazine
CID 7389586

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine?
The IUPAC name of 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine (CID 1447737) is 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine is CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine?
The InChIKey is QLQBGZXIFQTVTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N6S/c1-17(2)15-20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine?
1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine has a molecular weight of 396.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine is sourced from PubChem (CID 1447737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).