N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

C22H24N4O5S — CID 50837187

IUPACN-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O5S/c1-30-18-7-5-6-16(14-18)15-23-20(27)22-25-24-21(31-22)17-8-10-19(11-9-17)32(28,29)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,27)
InChIKeyTWRIADOFBRCSBB-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.85
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 50837187) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID50837187
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1
InChIInChI=1S/C22H24N4O5S/c1-30-18-7-5-6-16(14-18)15-23-20(27)22-25-24-21(31-22)17-8-10-19(11-9-17)32(28,29)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,27)
InChIKeyTWRIADOFBRCSBB-UHFFFAOYSA-N
XLogP2.85
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-piperidin-1-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837184
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837208
5-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 50837275
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
N-[2-(4-chlorophenyl)ethyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837228
N-[(2S)-butan-2-yl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898468
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111250397
N-[[(2R)-oxolan-2-yl]methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898470
N-[[4-(dimethylamino)phenyl]methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837254

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (CID 50837187) is N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is COc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is TWRIADOFBRCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-30-18-7-5-6-16(14-18)15-23-20(27)22-25-24-21(31-22)17-8-10-19(11-9-17)32(28,29)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 50837187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).