3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene

C27H30N4O3 — CID 143127140

IUPAC3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
SMILESCC.CC(N)c1nnc(-c2cc(C(=O)O)cc(-c3ccccc3C#N)c2)o1.CC1C=CC=CC1
InChIInChI=1S/C18H14N4O3.C7H10.C2H6/c1-10(20)16-21-22-17(25-16)13-6-12(7-14(8-13)18(23)24)15-5-3-2-4-11(15)9-19;1-7-5-3-2-4-6-7;1-2/h2-8,10H,20H2,1H3,(H,23,24);2-5,7H,6H2,1H3;1-2H3
InChIKeyLTSYUIWNGFUMGH-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.16
Rot. Bonds4

About 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene

3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene (PubChem CID 143127140) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
PubChem CID143127140
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
SMILESCC.CC(N)c1nnc(-c2cc(C(=O)O)cc(-c3ccccc3C#N)c2)o1.CC1C=CC=CC1
InChIInChI=1S/C18H14N4O3.C7H10.C2H6/c1-10(20)16-21-22-17(25-16)13-6-12(7-14(8-13)18(23)24)15-5-3-2-4-11(15)9-19;1-7-5-3-2-4-6-7;1-2/h2-8,10H,20H2,1H3,(H,23,24);2-5,7H,6H2,1H3;1-2H3
InChIKeyLTSYUIWNGFUMGH-UHFFFAOYSA-N
XLogP6.16
TPSA126.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 143127287
2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
CID 143127111
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-[(2R)-pent-3-yn-2-yl]benzamide
CID 58990090
tert-butyl N-[(2R)-2-[5-[3-(bromomethyl)-5-(2-cyanophenyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
CID 154399062
methyl 3-(2-cyanophenyl)-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
CID 68707743
2-[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-ethynylpyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 73024570
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990104
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 11591712
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-but-1-ynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 11656644
3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide
CID 70820007
2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-[(E)-prop-1-enyl]pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 58990098

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene?
The IUPAC name of 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene (CID 143127140) is 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene?
The canonical SMILES for 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene is CC.CC(N)c1nnc(-c2cc(C(=O)O)cc(-c3ccccc3C#N)c2)o1.CC1C=CC=CC1.
What is the InChIKey of 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene?
The InChIKey is LTSYUIWNGFUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3.C7H10.C2H6/c1-10(20)16-21-22-17(25-16)13-6-12(7-14(8-13)18(23)24)15-5-3-2-4-11(15)9-19;1-7-5-3-2-4-6-7;1-2/h2-8,10H,20H2,1H3,(H,23,24);2-5,7H,6H2,1H3;1-2H3.
What are the key properties of 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene?
3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene has a molecular weight of 458.56 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143127140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).