3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide

C29H25N5O2 — CID 11540154

IUPAC3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C29H25N5O2/c1-4-14-34(3)27(35)24-16-22(25-13-9-8-12-21(25)19-30)15-23(17-24)26-32-33-28(36-26)29(2,31)18-20-10-6-5-7-11-20/h1,5-13,15-17H,14,18,31H2,2-3H3/t29-/m1/s1
InChIKeyRGJKFYFSEOAOIA-GDLZYMKVSA-N
MW475.55 g/mol
LogP4.40
Rot. Bonds7

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide (PubChem CID 11540154) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide
PubChem CID11540154
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C29H25N5O2/c1-4-14-34(3)27(35)24-16-22(25-13-9-8-12-21(25)19-30)15-23(17-24)26-32-33-28(36-26)29(2,31)18-20-10-6-5-7-11-20/h1,5-13,15-17H,14,18,31H2,2-3H3/t29-/m1/s1
InChIKeyRGJKFYFSEOAOIA-GDLZYMKVSA-N
XLogP4.40
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide (CID 11540154) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide?
The InChIKey is RGJKFYFSEOAOIA-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-4-14-34(3)27(35)24-16-22(25-13-9-8-12-21(25)19-30)15-23(17-24)26-32-33-28(36-26)29(2,31)18-20-10-6-5-7-11-20/h1,5-13,15-17H,14,18,31H2,2-3H3/t29-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide?
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide has a molecular weight of 475.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 11540154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).