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

C19H26N4O2S2 — CID 9320120

IUPACazepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cn2nc(-c3cccs3)oc2=S)CC1)N1CCCCCC1
InChIInChI=1S/C19H26N4O2S2/c24-18(22-9-3-1-2-4-10-22)15-7-11-21(12-8-15)14-23-19(26)25-17(20-23)16-6-5-13-27-16/h5-6,13,15H,1-4,7-12,14H2
InChIKeyJJMRXPRPEWCLCU-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.01
Rot. Bonds4

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

azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone (PubChem CID 9320120) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
PubChem CID9320120
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Nameazepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cn2nc(-c3cccs3)oc2=S)CC1)N1CCCCCC1
InChIInChI=1S/C19H26N4O2S2/c24-18(22-9-3-1-2-4-10-22)15-7-11-21(12-8-15)14-23-19(26)25-17(20-23)16-6-5-13-27-16/h5-6,13,15H,1-4,7-12,14H2
InChIKeyJJMRXPRPEWCLCU-UHFFFAOYSA-N
XLogP4.01
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27079253
N-[(3-fluoro-4-methylphenyl)methyl]-1-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
CID 55860572
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 18088940
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
cyclohexyl-[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 128950819
[4-[[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 9331265
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799
N-methyl-1-[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]piperidine-4-carboxamide
CID 43064107
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone (CID 9320120) is azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cn2nc(-c3cccs3)oc2=S)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is JJMRXPRPEWCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c24-18(22-9-3-1-2-4-10-22)15-7-11-21(12-8-15)14-23-19(26)25-17(20-23)16-6-5-13-27-16/h5-6,13,15H,1-4,7-12,14H2.
What are the key properties of azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 406.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 9320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).