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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Related Compounds

1-[(4-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 3210291
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
1-(4-Fluorophenyl)-4-[[1-(2-phenylethyl)-5-tetrazolyl]-thiophen-2-ylmethyl]piperazine
CID 649400
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3193383
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine
CID 3193436
1-(2-Fluoro-phenyl)-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603087
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-(2,3-dimethyl-phenyl)-piperazine
CID 3208886
1-[(1-tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline
CID 648445
1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-2,3-dihydro-1H-indole
CID 653829
1-Benzyl-4-{[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-piperazine
CID 654645
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-4-phenyl-piperazine
CID 3193612
1-(2,5-Dimethyl-phenyl)-4-{[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-piperazine
CID 6603110

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).