3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole

C23H23N5O3S — CID 26745181

IUPAC3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C23H23N5O3S/c1-32(29,30)18-9-7-17(8-10-18)13-28-14-20-19(24-15-25-20)12-21(28)23-26-22(27-31-23)11-16-5-3-2-4-6-16/h2-10,15,21H,11-14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyCIEMALFRDUURJC-NRFANRHFSA-N
MW449.54 g/mol
LogP3.09
Rot. Bonds6

About 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole

3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole (PubChem CID 26745181) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
PubChem CID26745181
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C23H23N5O3S/c1-32(29,30)18-9-7-17(8-10-18)13-28-14-20-19(24-15-25-20)12-21(28)23-26-22(27-31-23)11-16-5-3-2-4-6-16/h2-10,15,21H,11-14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyCIEMALFRDUURJC-NRFANRHFSA-N
XLogP3.09
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(6S)-6-(3-benzyl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 26745117
5-(5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl)-3-naphthalen-2-yl-1,2,4-oxadiazole
CID 74507576
4-[[(6S)-6-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 26744954
5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 26744812
5-[(6S)-5-[(4-methoxyphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 26744806
4-[[6-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 74507577
3-benzyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-yl)-1,2,4-oxadiazole
CID 75111408
5-[(6S)-5-[(4-chlorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 26744932
4-[[6-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 163140079
5-[(6S)-5-[(4-nitrophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 26744732
5-[5-(3-phenylpropyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 74507497
3-pyrazin-2-yl-5-[(6S)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
CID 26744742

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole (CID 26745181) is 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(Cc3ccccc3)no2)cc1.
What is the InChIKey of 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole?
The InChIKey is CIEMALFRDUURJC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-32(29,30)18-9-7-17(8-10-18)13-28-14-20-19(24-15-25-20)12-21(28)23-26-22(27-31-23)11-16-5-3-2-4-6-16/h2-10,15,21H,11-14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole?
3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole has a molecular weight of 449.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(6S)-5-[(4-methylsulfonylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 26745181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).