3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide

C21H28N6O3 — CID 98066001

IUPAC3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NCC2CCC(c3ccnc4ncnn34)CC2)on1
InChIInChI=1S/C21H28N6O3/c1-14(2)29-20-11-17(30-26-20)7-8-19(28)23-12-15-3-5-16(6-4-15)18-9-10-22-21-24-13-25-27(18)21/h9-11,13-16H,3-8,12H2,1-2H3,(H,23,28)
InChIKeySFRBWWSRWYMUJJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.92
Rot. Bonds8

About 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide

3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide (PubChem CID 98066001) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide
PubChem CID98066001
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide
SMILESCC(C)Oc1cc(CCC(=O)NCC2CCC(c3ccnc4ncnn34)CC2)on1
InChIInChI=1S/C21H28N6O3/c1-14(2)29-20-11-17(30-26-20)7-8-19(28)23-12-15-3-5-16(6-4-15)18-9-10-22-21-24-13-25-27(18)21/h9-11,13-16H,3-8,12H2,1-2H3,(H,23,28)
InChIKeySFRBWWSRWYMUJJ-UHFFFAOYSA-N
XLogP2.92
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide (CID 98066001) is 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide is CC(C)Oc1cc(CCC(=O)NCC2CCC(c3ccnc4ncnn34)CC2)on1.
What is the InChIKey of 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide?
The InChIKey is SFRBWWSRWYMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14(2)29-20-11-17(30-26-20)7-8-19(28)23-12-15-3-5-16(6-4-15)18-9-10-22-21-24-13-25-27(18)21/h9-11,13-16H,3-8,12H2,1-2H3,(H,23,28).
What are the key properties of 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide?
3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide has a molecular weight of 412.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yloxy-1,2-oxazol-5-yl)-N-[[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 98066001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).