1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium

C20H27N6O2S+ — CID 7140828

IUPAC1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H26N6O2S/c1-27-14-13-26-20(21-22-23-26)19(18-4-3-15-29-18)25-11-9-24(10-12-25)16-5-7-17(28-2)8-6-16/h3-8,15,19H,9-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyHFTNYDUNNMALQQ-IBGZPJMESA-O
MW415.54 g/mol
LogP0.88
Rot. Bonds8

About 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7140828) has the molecular formula C20H27N6O2S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7140828
Molecular FormulaC20H27N6O2S+
Molecular Weight415.54 g/mol
Exact Mass415.19
IUPAC Name1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H26N6O2S/c1-27-14-13-26-20(21-22-23-26)19(18-4-3-15-29-18)25-11-9-24(10-12-25)16-5-7-17(28-2)8-6-16/h3-8,15,19H,9-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyHFTNYDUNNMALQQ-IBGZPJMESA-O
XLogP0.88
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7388484
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3209284
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7098188
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazine
CID 7388226
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
1-(4-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 7388479
2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
CID 6985743

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7140828) is 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium is COCCn1nnnc1[C@H](c1cccs1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is HFTNYDUNNMALQQ-IBGZPJMESA-O. The full InChI is InChI=1S/C20H26N6O2S/c1-27-14-13-26-20(21-22-23-26)19(18-4-3-15-29-18)25-11-9-24(10-12-25)16-5-7-17(28-2)8-6-16/h3-8,15,19H,9-14H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 415.54 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7140828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).