4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one

C13H16N4O2 — CID 102888293

IUPAC4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc3c(N)cccc3o2)CC1=O
InChIInChI=1S/C13H16N4O2/c1-16-6-3-7-17(8-11(16)18)13-15-12-9(14)4-2-5-10(12)19-13/h2,4-5H,3,6-8,14H2,1H3
InChIKeyRISCSNGJFYZRBI-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.08
Rot. Bonds1

About 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one

4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888293) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888293
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2nc3c(N)cccc3o2)CC1=O
InChIInChI=1S/C13H16N4O2/c1-16-6-3-7-17(8-11(16)18)13-15-12-9(14)4-2-5-10(12)19-13/h2,4-5H,3,6-8,14H2,1H3
InChIKeyRISCSNGJFYZRBI-UHFFFAOYSA-N
XLogP1.08
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-piperidin-1-yl-1,3-benzoxazol-4-amine
CID 79890379
4-(4-amino-1,3-benzoxazol-2-yl)piperazin-2-one
CID 79890454
2-(4-tert-butylpiperazin-1-yl)-1,3-benzoxazol-4-amine
CID 79893265
2-[4-(dimethylamino)piperidin-1-yl]-1,3-benzoxazol-4-amine
CID 79890107
2-(4-cyclopentylpiperazin-1-yl)-1,3-benzoxazol-4-amine
CID 79882571
2-(3-ethyl-4-methylpiperazin-1-yl)-1,3-benzoxazol-4-amine
CID 79893453
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,5-dione
CID 79997752
2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-4-amine
CID 79893538
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1,3-benzoxazol-4-amine
CID 79882327
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-3-methylimidazolidin-2-one
CID 79995960
4-(2-amino-4-pyridinyl)-1-methyl-1,4-diazepan-2-one
CID 102887615
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79996082

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one (CID 102888293) is 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2nc3c(N)cccc3o2)CC1=O.
What is the InChIKey of 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RISCSNGJFYZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16-6-3-7-17(8-11(16)18)13-15-12-9(14)4-2-5-10(12)19-13/h2,4-5H,3,6-8,14H2,1H3.
What are the key properties of 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one?
4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 260.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).