1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine

C22H30N6S — CID 654645

IUPAC1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6S/c1-4-22(2,3)28-21(23-24-25-28)20(19-11-8-16-29-19)27-14-12-26(13-15-27)17-18-9-6-5-7-10-18/h5-11,16,20H,4,12-15,17H2,1-3H3
InChIKeyVQEXMJIEVJAZFR-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.79
Rot. Bonds7

About 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine

1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (PubChem CID 654645) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
PubChem CID654645
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6S/c1-4-22(2,3)28-21(23-24-25-28)20(19-11-8-16-29-19)27-14-12-26(13-15-27)17-18-9-6-5-7-10-18/h5-11,16,20H,4,12-15,17H2,1-3H3
InChIKeyVQEXMJIEVJAZFR-UHFFFAOYSA-N
XLogP3.79
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (CID 654645) is 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine is CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The InChIKey is VQEXMJIEVJAZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-4-22(2,3)28-21(23-24-25-28)20(19-11-8-16-29-19)27-14-12-26(13-15-27)17-18-9-6-5-7-10-18/h5-11,16,20H,4,12-15,17H2,1-3H3.
What are the key properties of 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine has a molecular weight of 410.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 654645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).