3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine

C56H56N6O7 — CID 159780574

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine
SMILESCc1nc(-c2cccc(C(=O)NCC3(c4cccc(-c5ccccc5)c4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2cccc(-c3ccccc3)c2)CCOCC1
InChIInChI=1S/C28H27N3O3.C18H21NO.C10H8N2O3/c1-20-30-26(31-34-20)23-10-5-11-24(17-23)27(32)29-19-28(13-15-33-16-14-28)25-12-6-9-22(18-25)21-7-3-2-4-8-21;19-14-18(9-11-20-12-10-18)17-8-4-7-16(13-17)15-5-2-1-3-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-12,17-18H,13-16,19H2,1H3,(H,29,32);1-8,13H,9-12,14,19H2;2-5H,1H3,(H,13,14)
InChIKeyNHHPOQJORQRGBS-UHFFFAOYSA-N
MW925.10 g/mol
LogP10.29
Rot. Bonds11

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine (PubChem CID 159780574) has the molecular formula C56H56N6O7 and a molecular weight of 925.10 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine
PubChem CID159780574
Molecular FormulaC56H56N6O7
Molecular Weight925.10 g/mol
Exact Mass924.42
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine
SMILESCc1nc(-c2cccc(C(=O)NCC3(c4cccc(-c5ccccc5)c4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2cccc(-c3ccccc3)c2)CCOCC1
InChIInChI=1S/C28H27N3O3.C18H21NO.C10H8N2O3/c1-20-30-26(31-34-20)23-10-5-11-24(17-23)27(32)29-19-28(13-15-33-16-14-28)25-12-6-9-22(18-25)21-7-3-2-4-8-21;19-14-18(9-11-20-12-10-18)17-8-4-7-16(13-17)15-5-2-1-3-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-12,17-18H,13-16,19H2,1H3,(H,29,32);1-8,13H,9-12,14,19H2;2-5H,1H3,(H,13,14)
InChIKeyNHHPOQJORQRGBS-UHFFFAOYSA-N
XLogP10.29
TPSA188.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 67545862
Methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158690900
[4-(3,4-dihydro-1H-isoquinolin-2-yl)oxan-4-yl]methanamine;N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 160406936
3-[5-[3-[[[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 57949896
[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
CID 66717853
1-[3-[5-[3-(Methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butan-1-ol
CID 66717854
N-(1,1'-biphenyl-3-ylmethyl)-N-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)benzyl]amine
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CID 67434391
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide
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CID 78129545
3-(5-Butyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 135203371

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine (CID 159780574) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine is Cc1nc(-c2cccc(C(=O)NCC3(c4cccc(-c5ccccc5)c4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2cccc(-c3ccccc3)c2)CCOCC1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine?
The InChIKey is NHHPOQJORQRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3.C18H21NO.C10H8N2O3/c1-20-30-26(31-34-20)23-10-5-11-24(17-23)27(32)29-19-28(13-15-33-16-14-28)25-12-6-9-22(18-25)21-7-3-2-4-8-21;19-14-18(9-11-20-12-10-18)17-8-4-7-16(13-17)15-5-2-1-3-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-12,17-18H,13-16,19H2,1H3,(H,29,32);1-8,13H,9-12,14,19H2;2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine has a molecular weight of 925.10 g/mol, XLogP of 10.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(3-phenylphenyl)oxan-4-yl]methyl]benzamide;[4-(3-phenylphenyl)oxan-4-yl]methanamine is sourced from PubChem (CID 159780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).