1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine

C22H30N6S — CID 645264

IUPAC1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C
InChIInChI=1S/C22H30N6S/c1-16-8-6-9-18(17(16)2)26-11-13-27(14-12-26)20(19-10-7-15-29-19)21-23-24-25-28(21)22(3,4)5/h6-10,15,20H,11-14H2,1-5H3
InChIKeyBQPQYRCBUNHGPV-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.02
Rot. Bonds4

About 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine (PubChem CID 645264) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine
PubChem CID645264
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine
SMILESCc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C
InChIInChI=1S/C22H30N6S/c1-16-8-6-9-18(17(16)2)26-11-13-27(14-12-26)20(19-10-7-15-29-19)21-23-24-25-28(21)22(3,4)5/h6-10,15,20H,11-14H2,1-5H3
InChIKeyBQPQYRCBUNHGPV-UHFFFAOYSA-N
XLogP4.02
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine (CID 645264) is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine is Cc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine?
The InChIKey is BQPQYRCBUNHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-16-8-6-9-18(17(16)2)26-11-13-27(14-12-26)20(19-10-7-15-29-19)21-23-24-25-28(21)22(3,4)5/h6-10,15,20H,11-14H2,1-5H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine has a molecular weight of 410.59 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine is sourced from PubChem (CID 645264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).