2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid

C23H19N5O4 — CID 26745072

IUPAC2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
SMILESCc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)c3ccccc3C(=O)O)n2)c1
InChIInChI=1S/C23H19N5O4/c1-13-5-4-6-14(9-13)20-26-21(32-27-20)19-10-17-18(25-12-24-17)11-28(19)22(29)15-7-2-3-8-16(15)23(30)31/h2-9,12,19H,10-11H2,1H3,(H,24,25)(H,30,31)/t19-/m0/s1
InChIKeyWNDACUANOKRYJD-IBGZPJMESA-N
MW429.44 g/mol
LogP3.41
Rot. Bonds4

About 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid

2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid (PubChem CID 26745072) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
PubChem CID26745072
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
SMILESCc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)c3ccccc3C(=O)O)n2)c1
InChIInChI=1S/C23H19N5O4/c1-13-5-4-6-14(9-13)20-26-21(32-27-20)19-10-17-18(25-12-24-17)11-28(19)22(29)15-7-2-3-8-16(15)23(30)31/h2-9,12,19H,10-11H2,1H3,(H,24,25)(H,30,31)/t19-/m0/s1
InChIKeyWNDACUANOKRYJD-IBGZPJMESA-N
XLogP3.41
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
4-[[(6S)-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 26744892
(4-fluorophenyl)-[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 26745022
(6S)-N-(4-acetylphenyl)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 26745179
4-[[(6S)-6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 26761934
5-[(6S)-5-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-naphthalen-2-yl-1,2,4-oxadiazole
CID 26744908
Phenylalanine, N-[[2-[[5-(aminocarbonyl)-1H-benzimidazol-2-yl]methyl]-1-methyl-1H-benzimidazol-6-yl]carbonyl]-3-carboxy-
CID 489249
4-[[(6S)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 26744992
2-[(6S)-6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
CID 26745010
(4-fluorophenyl)-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 26745068
3-(2-{1-[3-(Biphenyl-4-yl)propanoyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)benzoic acid
CID 52949696
(S)-[1,1'-Biphenyl]-4-yl(6-(3-(m-tolyl)-1,2,4-oxadiazol-5-yl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl) Methanone
CID 25338824

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The IUPAC name of 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid (CID 26745072) is 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The canonical SMILES for 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid is Cc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)c3ccccc3C(=O)O)n2)c1.
What is the InChIKey of 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
The InChIKey is WNDACUANOKRYJD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19N5O4/c1-13-5-4-6-14(9-13)20-26-21(32-27-20)19-10-17-18(25-12-24-17)11-28(19)22(29)15-7-2-3-8-16(15)23(30)31/h2-9,12,19H,10-11H2,1H3,(H,24,25)(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid?
2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid has a molecular weight of 429.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid is sourced from PubChem (CID 26745072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).