1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile

C21H19N5O — CID 156851052

IUPAC1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(N(C)C2CCc3cc(C#N)ccc32)ccc1N
InChIInChI=1S/C21H19N5O/c1-26(19-7-3-14-8-13(10-22)2-5-16(14)19)15-4-6-18(23)17(9-15)21(24)20-11-25-12-27-20/h2,4-6,8-9,11-12,19,24H,3,7,23H2,1H3/b24-21-
InChIKeyYYFQIBHXEZMCPW-FLFQWRMESA-N
MW357.42 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile

1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156851052) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156851052
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(N(C)C2CCc3cc(C#N)ccc32)ccc1N
InChIInChI=1S/C21H19N5O/c1-26(19-7-3-14-8-13(10-22)2-5-16(14)19)15-4-6-18(23)17(9-15)21(24)20-11-25-12-27-20/h2,4-6,8-9,11-12,19,24H,3,7,23H2,1H3/b24-21-
InChIKeyYYFQIBHXEZMCPW-FLFQWRMESA-N
XLogP3.67
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile (CID 156851052) is 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnco1)c1cc(N(C)C2CCc3cc(C#N)ccc32)ccc1N.
What is the InChIKey of 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is YYFQIBHXEZMCPW-FLFQWRMESA-N. The full InChI is InChI=1S/C21H19N5O/c1-26(19-7-3-14-8-13(10-22)2-5-16(14)19)15-4-6-18(23)17(9-15)21(24)20-11-25-12-27-20/h2,4-6,8-9,11-12,19,24H,3,7,23H2,1H3/b24-21-.
What are the key properties of 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile?
1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156851052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).