N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide

C20H21N5O3 — CID 171631377

IUPACN-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@H](NC(=O)c1noc(-c2cccc(C#N)c2)n1)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C20H21N5O3/c1-13(19(27)25-9-7-20(5-6-20)8-10-25)22-17(26)16-23-18(28-24-16)15-4-2-3-14(11-15)12-21/h2-4,11,13H,5-10H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyYWYWEFZWVFGKNS-ZDUSSCGKSA-N
MW379.42 g/mol
LogP2.13
Rot. Bonds4

About N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide

N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 171631377) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID171631377
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@H](NC(=O)c1noc(-c2cccc(C#N)c2)n1)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C20H21N5O3/c1-13(19(27)25-9-7-20(5-6-20)8-10-25)22-17(26)16-23-18(28-24-16)15-4-2-3-14(11-15)12-21/h2-4,11,13H,5-10H2,1H3,(H,22,26)/t13-/m0/s1
InChIKeyYWYWEFZWVFGKNS-ZDUSSCGKSA-N
XLogP2.13
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide (CID 171631377) is N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide is C[C@H](NC(=O)c1noc(-c2cccc(C#N)c2)n1)C(=O)N1CCC2(CC1)CC2.
What is the InChIKey of N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is YWYWEFZWVFGKNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(19(27)25-9-7-20(5-6-20)8-10-25)22-17(26)16-23-18(28-24-16)15-4-2-3-14(11-15)12-21/h2-4,11,13H,5-10H2,1H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide?
N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6-azaspiro[2.5]octan-6-yl)-1-oxopropan-2-yl]-5-(3-cyanophenyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 171631377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).