N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide

C16H17N5O2 — CID 122590562

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
SMILESCc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1
InChIInChI=1S/C16H17N5O2/c1-11-7-12(3-5-18-11)14-8-15(23-19-14)16(22)20(2)13-4-6-21(9-13)10-17/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m1/s1
InChIKeyGABWQTLYSDVEKK-CYBMUJFWSA-N
MW311.35 g/mol
LogP1.67
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide (PubChem CID 122590562) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
PubChem CID122590562
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
SMILESCc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1
InChIInChI=1S/C16H17N5O2/c1-11-7-12(3-5-18-11)14-8-15(23-19-14)16(22)20(2)13-4-6-21(9-13)10-17/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m1/s1
InChIKeyGABWQTLYSDVEKK-CYBMUJFWSA-N
XLogP1.67
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide (CID 122590562) is N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide is Cc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide?
The InChIKey is GABWQTLYSDVEKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11-7-12(3-5-18-11)14-8-15(23-19-14)16(22)20(2)13-4-6-21(9-13)10-17/h3,5,7-8,13H,4,6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122590562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).