[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

C21H26N6O3 — CID 42565982

IUPAC[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C21H26N6O3/c1-3-25(4-2)17-9-10-26(12-17)21(28)20-11-19(30-24-20)13-29-18-7-5-16(6-8-18)27-15-22-14-23-27/h5-8,11,14-15,17H,3-4,9-10,12-13H2,1-2H3/t17-/m1/s1
InChIKeyZNLBJKFMRGRIOK-QGZVFWFLSA-N
MW410.48 g/mol
LogP2.39
Rot. Bonds8

About [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 42565982) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID42565982
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C21H26N6O3/c1-3-25(4-2)17-9-10-26(12-17)21(28)20-11-19(30-24-20)13-29-18-7-5-16(6-8-18)27-15-22-14-23-27/h5-8,11,14-15,17H,3-4,9-10,12-13H2,1-2H3/t17-/m1/s1
InChIKeyZNLBJKFMRGRIOK-QGZVFWFLSA-N
XLogP2.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 42565982) is [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is CCN(CC)[C@@H]1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1.
What is the InChIKey of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is ZNLBJKFMRGRIOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-3-25(4-2)17-9-10-26(12-17)21(28)20-11-19(30-24-20)13-29-18-7-5-16(6-8-18)27-15-22-14-23-27/h5-8,11,14-15,17H,3-4,9-10,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 410.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 42565982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).