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

C21H21ClN4O2S — CID 26000781

IUPACN-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)c1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c22-17-8-4-7-16(13-17)20-24-26(21(29)28-20)14-25-11-9-18(10-12-25)23-19(27)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,23,27)
InChIKeyBSTFJSUFDNTLML-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.38
Rot. Bonds5

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

N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 26000781) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
PubChem CID26000781
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC NameN-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)c1ccccc1
InChIInChI=1S/C21H21ClN4O2S/c22-17-8-4-7-16(13-17)20-24-26(21(29)28-20)14-25-11-9-18(10-12-25)23-19(27)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,23,27)
InChIKeyBSTFJSUFDNTLML-UHFFFAOYSA-N
XLogP4.38
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861590
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17476955
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
N-[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]benzamide
CID 16580752
methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 9243716
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide (CID 26000781) is N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(Cn2nc(-c3cccc(Cl)c3)oc2=S)CC1)c1ccccc1.
What is the InChIKey of N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is BSTFJSUFDNTLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-17-8-4-7-16(13-17)20-24-26(21(29)28-20)14-25-11-9-18(10-12-25)23-19(27)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,23,27).
What are the key properties of N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide?
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 428.95 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 26000781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).