2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine

C20H19N5O2 — CID 136649644

IUPAC2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine
SMILESCc1nnc(Nc2ccc3c(c2)CO/C(=N\C2CCc4ccccc42)N3)o1
InChIInChI=1S/C20H19N5O2/c1-12-24-25-20(27-12)21-15-7-9-17-14(10-15)11-26-19(22-17)23-18-8-6-13-4-2-3-5-16(13)18/h2-5,7,9-10,18H,6,8,11H2,1H3,(H,21,25)(H,22,23)
InChIKeyDJWCOCOWTXPJGW-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.11
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine

2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine (PubChem CID 136649644) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine
PubChem CID136649644
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine
SMILESCc1nnc(Nc2ccc3c(c2)CO/C(=N\C2CCc4ccccc42)N3)o1
InChIInChI=1S/C20H19N5O2/c1-12-24-25-20(27-12)21-15-7-9-17-14(10-15)11-26-19(22-17)23-18-8-6-13-4-2-3-5-16(13)18/h2-5,7,9-10,18H,6,8,11H2,1H3,(H,21,25)(H,22,23)
InChIKeyDJWCOCOWTXPJGW-UHFFFAOYSA-N
XLogP4.11
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine (CID 136649644) is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine is Cc1nnc(Nc2ccc3c(c2)CO/C(=N\C2CCc4ccccc42)N3)o1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine?
The InChIKey is DJWCOCOWTXPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-24-25-20(27-12)21-15-7-9-17-14(10-15)11-26-19(22-17)23-18-8-6-13-4-2-3-5-16(13)18/h2-5,7,9-10,18H,6,8,11H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine?
2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine has a molecular weight of 361.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dihydro-3,1-benzoxazin-6-amine is sourced from PubChem (CID 136649644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).