3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole

C10H17N3O — CID 28781812

IUPAC3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCCNCC2)no1
InChIInChI=1S/C10H17N3O/c1-9-7-10(12-14-9)8-13-5-2-3-11-4-6-13/h7,11H,2-6,8H2,1H3
InChIKeyGJJDFSWVMGWFQG-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.78
Rot. Bonds2

About 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole

3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole (PubChem CID 28781812) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole
PubChem CID28781812
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCCNCC2)no1
InChIInChI=1S/C10H17N3O/c1-9-7-10(12-14-9)8-13-5-2-3-11-4-6-13/h7,11H,2-6,8H2,1H3
InChIKeyGJJDFSWVMGWFQG-UHFFFAOYSA-N
XLogP0.78
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Methyl-1,2-oxazol-3-yl)methanamine
CID 2776306
1,1,1-Trifluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propan-2-ol
CID 2738631
5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-isoxazolecarboxamide
CID 2225426
Isoxazole, 5-methyl-3-(piperidinomethyl)-, hydrochloride
CID 13673
((2S,4S)-4-fluoro-1-((3-methyl-1,2-oxazol-5-yl)methyl)pyrrolidin-2-yl)methanamine
CID 119030869
Methyl((5-methyl-1,2-oxazol-3-yl)methyl)amine
CID 23006273
Methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amine hydrochloride
CID 45595353
5-Cyclopropyl-N-methyl-3-isoxazolemethanamine
CID 45602071
5-(Methylethyl)-3-(piperazinylmethyl)isoxazole
CID 25248462
1-{[5-(Methylethyl)isoxazol-3-yl]methyl}-4-piperidylamine
CID 25248466
3-Cyclopentyl-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 38236095
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 45811817

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole (CID 28781812) is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole is Cc1cc(CN2CCCNCC2)no1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole?
The InChIKey is GJJDFSWVMGWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-9-7-10(12-14-9)8-13-5-2-3-11-4-6-13/h7,11H,2-6,8H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole?
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole has a molecular weight of 195.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 28781812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).