4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C23H26N4O3S — CID 153352327

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(SN4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O3S/c1-15-12-16(2)14-27(13-15)31-20-10-6-17(7-11-20)21(28)24-23-26-25-22(30-23)18-4-8-19(29-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+
InChIKeyWBISESRHUKLYQT-IYBDPMFKSA-N
MW438.55 g/mol
LogP4.98
Rot. Bonds6

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 153352327) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID153352327
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(SN4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1
InChIInChI=1S/C23H26N4O3S/c1-15-12-16(2)14-27(13-15)31-20-10-6-17(7-11-20)21(28)24-23-26-25-22(30-23)18-4-8-19(29-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+
InChIKeyWBISESRHUKLYQT-IYBDPMFKSA-N
XLogP4.98
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975608
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenoxy)benzamide
CID 155302345
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 25328763
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 18558661
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43976406
N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975865
4-ethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578105
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521216
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-ethylsulfanylbenzamide
CID 43975714
1-amino-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521325

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 153352327) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(SN4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is WBISESRHUKLYQT-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-12-16(2)14-27(13-15)31-20-10-6-17(7-11-20)21(28)24-23-26-25-22(30-23)18-4-8-19(29-3)9-5-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,26,28)/t15-,16+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfanyl-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 153352327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).