azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone

C22H31N4O2S+ — CID 9320064

IUPACazepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESO=C(C1CC[NH+](Cn2nc(Cc3ccccc3)oc2=S)CC1)N1CCCCCC1
InChIInChI=1S/C22H30N4O2S/c27-21(25-12-6-1-2-7-13-25)19-10-14-24(15-11-19)17-26-22(29)28-20(23-26)16-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-17H2/p+1
InChIKeyINHYNPZRACPYDV-UHFFFAOYSA-O
MW415.58 g/mol
LogP2.45
Rot. Bonds5

About azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone

azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 9320064) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
PubChem CID9320064
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Nameazepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESO=C(C1CC[NH+](Cn2nc(Cc3ccccc3)oc2=S)CC1)N1CCCCCC1
InChIInChI=1S/C22H30N4O2S/c27-21(25-12-6-1-2-7-13-25)19-10-14-24(15-11-19)17-26-22(29)28-20(23-26)16-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-17H2/p+1
InChIKeyINHYNPZRACPYDV-UHFFFAOYSA-O
XLogP2.45
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320017
[3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-cyclobutylmethanone
CID 110249571
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone (CID 9320064) is azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone is O=C(C1CC[NH+](Cn2nc(Cc3ccccc3)oc2=S)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is INHYNPZRACPYDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O2S/c27-21(25-12-6-1-2-7-13-25)19-10-14-24(15-11-19)17-26-22(29)28-20(23-26)16-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-17H2/p+1.
What are the key properties of azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone?
azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 415.58 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 9320064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).