(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

C19H28N6O3 — CID 135095440

IUPAC(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3nnc4n3CCCC4)CC2)C1
InChIInChI=1S/C19H28N6O3/c1-13(2)14-12-15(28-22-14)18(26)23-7-5-8-24(11-10-23)19(27)17-21-20-16-6-3-4-9-25(16)17/h13,15H,3-12H2,1-2H3
InChIKeyVPXUBPCJGLNURK-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.09
Rot. Bonds3

About (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 135095440) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID135095440
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3nnc4n3CCCC4)CC2)C1
InChIInChI=1S/C19H28N6O3/c1-13(2)14-12-15(28-22-14)18(26)23-7-5-8-24(11-10-23)19(27)17-21-20-16-6-3-4-9-25(16)17/h13,15H,3-12H2,1-2H3
InChIKeyVPXUBPCJGLNURK-UHFFFAOYSA-N
XLogP1.09
TPSA92.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 135095440) is (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is CC(C)C1=NOC(C(=O)N2CCCN(C(=O)c3nnc4n3CCCC4)CC2)C1.
What is the InChIKey of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VPXUBPCJGLNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-13(2)14-12-15(28-22-14)18(26)23-7-5-8-24(11-10-23)19(27)17-21-20-16-6-3-4-9-25(16)17/h13,15H,3-12H2,1-2H3.
What are the key properties of (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 388.47 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135095440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).