(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone

C13H21N3O2 — CID 110833105

IUPAC(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCC(C)(C)c1cnc(C(=O)N2CCCNCC2)o1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)10-9-15-11(18-10)12(17)16-7-4-5-14-6-8-16/h9,14H,4-8H2,1-3H3
InChIKeyACCNJRQMMJZEFC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.41
Rot. Bonds1

About (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone

(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone (PubChem CID 110833105) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone
PubChem CID110833105
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCC(C)(C)c1cnc(C(=O)N2CCCNCC2)o1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)10-9-15-11(18-10)12(17)16-7-4-5-14-6-8-16/h9,14H,4-8H2,1-3H3
InChIKeyACCNJRQMMJZEFC-UHFFFAOYSA-N
XLogP1.41
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-tert-butyl-1,3-oxazol-2-yl)-piperazin-1-ylmethanone
CID 110833104
1,4-diazepan-1-yl-(4,5-dimethyl-1,3-oxazol-2-yl)methanone
CID 110833123
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
1,3-oxazol-2-yl(piperazin-1-yl)methanone
CID 83617555
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
CID 83617619
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone
CID 119416396
1,4-diazepan-1-yl(1,2-oxazol-5-yl)methanone
CID 28776622
(5-tert-butyl-1,3-oxazol-2-yl)-(3-methyl-4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 167771150
1,4-diazepan-1-yl-[5-(4-methylphenyl)-1,3-oxazol-4-yl]methanone;dihydrochloride
CID 119416395
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone (CID 110833105) is (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone is CC(C)(C)c1cnc(C(=O)N2CCCNCC2)o1.
What is the InChIKey of (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is ACCNJRQMMJZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)10-9-15-11(18-10)12(17)16-7-4-5-14-6-8-16/h9,14H,4-8H2,1-3H3.
What are the key properties of (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone?
(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110833105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).