N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide

C22H23ClN4O2S — CID 55861590

IUPACN-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-15-4-2-3-5-19(15)20(28)24-18-10-12-26(13-11-18)14-27-22(30)29-21(25-27)16-6-8-17(23)9-7-16/h2-9,18H,10-14H2,1H3,(H,24,28)
InChIKeyOZLFOYMSCUZFEO-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.69
Rot. Bonds5

About N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide

N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 55861590) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID55861590
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-15-4-2-3-5-19(15)20(28)24-18-10-12-26(13-11-18)14-27-22(30)29-21(25-27)16-6-8-17(23)9-7-16/h2-9,18H,10-14H2,1H3,(H,24,28)
InChIKeyOZLFOYMSCUZFEO-UHFFFAOYSA-N
XLogP4.69
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
2-methyl-N-[1-[(1-oxo-4-phenylphthalazin-2-yl)methyl]piperidin-4-yl]benzamide
CID 55861209
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861849
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
N-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 110009371
N-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512668
N-[1-[4-[(4-chlorobenzoyl)amino]butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512458

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide (CID 55861590) is N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1.
What is the InChIKey of N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is OZLFOYMSCUZFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-15-4-2-3-5-19(15)20(28)24-18-10-12-26(13-11-18)14-27-22(30)29-21(25-27)16-6-8-17(23)9-7-16/h2-9,18H,10-14H2,1H3,(H,24,28).
What are the key properties of N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 442.97 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 55861590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).