1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

C19H27N6O2S+ — CID 9380044

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H26N6O2S/c26-18(15-28-19-20-21-22-25(19)14-17-7-4-12-27-17)24-10-8-23(9-11-24)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2/p+1/t17-/m1/s1
InChIKeyURPNZBPEUOJHJE-QGZVFWFLSA-O
MW403.53 g/mol
LogP-0.13
Rot. Bonds7

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 9380044) has the molecular formula C19H27N6O2S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
PubChem CID9380044
Molecular FormulaC19H27N6O2S+
Molecular Weight403.53 g/mol
Exact Mass403.19
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H26N6O2S/c26-18(15-28-19-20-21-22-25(19)14-17-7-4-12-27-17)24-10-8-23(9-11-24)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2/p+1/t17-/m1/s1
InChIKeyURPNZBPEUOJHJE-QGZVFWFLSA-O
XLogP-0.13
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24653172
2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41103103
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491
1-[2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]imidazolidin-2-one
CID 9292064
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391920
N-(2-fluorophenyl)-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 43052771
ethyl 1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55429800

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (CID 9380044) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is URPNZBPEUOJHJE-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H26N6O2S/c26-18(15-28-19-20-21-22-25(19)14-17-7-4-12-27-17)24-10-8-23(9-11-24)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2/p+1/t17-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 403.53 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 9380044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).