N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

C23H26N6O2S — CID 62705839

IUPACN-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCC/C(=N/OC)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C23H26N6O2S/c1-4-18(28-30-3)16-11-12-20-19(13-16)25-22(31-20)15-32-23-27-26-21(29(23)5-2)14-24-17-9-7-6-8-10-17/h6-13,24H,4-5,14-15H2,1-3H3/b28-18-
InChIKeyOQCPCJVTTMLEJK-VEILYXNESA-N
MW450.57 g/mol
LogP5.10
Rot. Bonds10

About N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline

N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 62705839) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID62705839
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
SMILESCC/C(=N/OC)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C23H26N6O2S/c1-4-18(28-30-3)16-11-12-20-19(13-16)25-22(31-20)15-32-23-27-26-21(29(23)5-2)14-24-17-9-7-6-8-10-17/h6-13,24H,4-5,14-15H2,1-3H3/b28-18-
InChIKeyOQCPCJVTTMLEJK-VEILYXNESA-N
XLogP5.10
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline (CID 62705839) is N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is CC/C(=N/OC)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1.
What is the InChIKey of N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is OQCPCJVTTMLEJK-VEILYXNESA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-4-18(28-30-3)16-11-12-20-19(13-16)25-22(31-20)15-32-23-27-26-21(29(23)5-2)14-24-17-9-7-6-8-10-17/h6-13,24H,4-5,14-15H2,1-3H3/b28-18-.
What are the key properties of N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline?
N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 450.57 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 62705839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).