N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide

C19H21N5O3 — CID 45137730

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C19H21N5O3/c20-14-6-3-4-7-15(14)22-18(25)8-2-1-5-11-21-19(26)13-9-10-16-17(12-13)24-27-23-16/h3-4,6-7,9-10,12H,1-2,5,8,11,20H2,(H,21,26)(H,22,25)
InChIKeyLAYURGNLJVCMOR-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.73
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45137730) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45137730
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C19H21N5O3/c20-14-6-3-4-7-15(14)22-18(25)8-2-1-5-11-21-19(26)13-9-10-16-17(12-13)24-27-23-16/h3-4,6-7,9-10,12H,1-2,5,8,11,20H2,(H,21,26)(H,22,25)
InChIKeyLAYURGNLJVCMOR-UHFFFAOYSA-N
XLogP2.73
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 45137730) is N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide is Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2nonc2c1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is LAYURGNLJVCMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-14-6-3-4-7-15(14)22-18(25)8-2-1-5-11-21-19(26)13-9-10-16-17(12-13)24-27-23-16/h3-4,6-7,9-10,12H,1-2,5,8,11,20H2,(H,21,26)(H,22,25).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45137730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).