5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C21H21N5O4 — CID 167436192

IUPAC5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C21H21N5O4/c1-28-11-15-7-14(10-26(15)12-23)25-20(27)21-24-9-19(30-21)17-6-13(8-22)2-5-18(17)29-16-3-4-16/h2,5-6,9,14-16H,3-4,7,10-11H2,1H3,(H,25,27)/t14-,15+/m1/s1
InChIKeyWBULRKTUXHWNAZ-CABCVRRESA-N
MW407.43 g/mol
LogP2.05
Rot. Bonds7

About 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 167436192) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID167436192
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C21H21N5O4/c1-28-11-15-7-14(10-26(15)12-23)25-20(27)21-24-9-19(30-21)17-6-13(8-22)2-5-18(17)29-16-3-4-16/h2,5-6,9,14-16H,3-4,7,10-11H2,1H3,(H,25,27)/t14-,15+/m1/s1
InChIKeyWBULRKTUXHWNAZ-CABCVRRESA-N
XLogP2.05
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 167436192) is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1C#N.
What is the InChIKey of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is WBULRKTUXHWNAZ-CABCVRRESA-N. The full InChI is InChI=1S/C21H21N5O4/c1-28-11-15-7-14(10-26(15)12-23)25-20(27)21-24-9-19(30-21)17-6-13(8-22)2-5-18(17)29-16-3-4-16/h2,5-6,9,14-16H,3-4,7,10-11H2,1H3,(H,25,27)/t14-,15+/m1/s1.
What are the key properties of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167436192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).