5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C18H17N5O3 — CID 167436174

IUPAC5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOc1ccc(C#N)cc1-c1cnc(C(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)o1
InChIInChI=1S/C18H17N5O3/c1-11-5-13(9-23(11)10-20)22-17(24)18-21-8-16(26-18)14-6-12(7-19)3-4-15(14)25-2/h3-4,6,8,11,13H,5,9H2,1-2H3,(H,22,24)/t11-,13-/m1/s1
InChIKeyWXCPBEQNYQOOGK-DGCLKSJQSA-N
MW351.37 g/mol
LogP1.90
Rot. Bonds4

About 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 167436174) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID167436174
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOc1ccc(C#N)cc1-c1cnc(C(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)o1
InChIInChI=1S/C18H17N5O3/c1-11-5-13(9-23(11)10-20)22-17(24)18-21-8-16(26-18)14-6-12(7-19)3-4-15(14)25-2/h3-4,6,8,11,13H,5,9H2,1-2H3,(H,22,24)/t11-,13-/m1/s1
InChIKeyWXCPBEQNYQOOGK-DGCLKSJQSA-N
XLogP1.90
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 167436174) is 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is COc1ccc(C#N)cc1-c1cnc(C(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)o1.
What is the InChIKey of 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is WXCPBEQNYQOOGK-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-5-13(9-23(11)10-20)22-17(24)18-21-8-16(26-18)14-6-12(7-19)3-4-15(14)25-2/h3-4,6,8,11,13H,5,9H2,1-2H3,(H,22,24)/t11-,13-/m1/s1.
What are the key properties of 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-methoxyphenyl)-N-[(3R,5R)-1-cyano-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).