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

C23H24N4O4S — CID 55861463

IUPACN-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc4c(c3)OCO4)oc2=S)CC1
InChIInChI=1S/C23H24N4O4S/c1-15-4-2-3-5-18(15)21(28)24-17-8-10-26(11-9-17)13-27-23(32)31-22(25-27)16-6-7-19-20(12-16)30-14-29-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28)
InChIKeyBZIHWFXMCBKLHR-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.76
Rot. Bonds5

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

N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 55861463) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID55861463
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc4c(c3)OCO4)oc2=S)CC1
InChIInChI=1S/C23H24N4O4S/c1-15-4-2-3-5-18(15)21(28)24-17-8-10-26(11-9-17)13-27-23(32)31-22(25-27)16-6-7-19-20(12-16)30-14-29-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28)
InChIKeyBZIHWFXMCBKLHR-UHFFFAOYSA-N
XLogP3.76
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]piperidin-4-yl]-2-methylbenzamide
CID 46037507
2-methyl-N-[1-[(1-oxo-4-phenylphthalazin-2-yl)methyl]piperidin-4-yl]benzamide
CID 55861209
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861849
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
CID 3220947
N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286192
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 43063656
N-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-2-methylbenzamide;hydrochloride
CID 120898400

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide (CID 55861463) is N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1CCN(Cn2nc(-c3ccc4c(c3)OCO4)oc2=S)CC1.
What is the InChIKey of N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is BZIHWFXMCBKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15-4-2-3-5-18(15)21(28)24-17-8-10-26(11-9-17)13-27-23(32)31-22(25-27)16-6-7-19-20(12-16)30-14-29-19/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28).
What are the key properties of N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 452.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 55861463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).