[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate

C29H26FN7OS — CID 168961217

IUPAC[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate
SMILES[H]/N=C/C(=N\NC)SN1CC2C(c3nc4ccccc4o3)C2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C29H26FN7OS/c1-17-11-24-18(14-33-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(39-26(13-31)35-32-2)15-22(29)27(29)28-34-23-5-3-4-6-25(23)38-28/h3-14,22,27,31-32H,15-16H2,1-2H3/b31-13+,35-26+
InChIKeyGLDIEQQNATVIAH-WLCVLZOESA-N
MW539.64 g/mol
LogP5.41
Rot. Bonds6

About [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate

[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate (PubChem CID 168961217) has the molecular formula C29H26FN7OS and a molecular weight of 539.64 g/mol. Its IUPAC name is [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate.

Molecular Properties

Compound Name[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate
PubChem CID168961217
Molecular FormulaC29H26FN7OS
Molecular Weight539.64 g/mol
Exact Mass539.19
IUPAC Name[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate
SMILES[H]/N=C/C(=N\NC)SN1CC2C(c3nc4ccccc4o3)C2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C29H26FN7OS/c1-17-11-24-18(14-33-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(39-26(13-31)35-32-2)15-22(29)27(29)28-34-23-5-3-4-6-25(23)38-28/h3-14,22,27,31-32H,15-16H2,1-2H3/b31-13+,35-26+
InChIKeyGLDIEQQNATVIAH-WLCVLZOESA-N
XLogP5.41
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate?
The IUPAC name of [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate (CID 168961217) is [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate.
What is the SMILES notation for [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate?
The canonical SMILES for [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate is [H]/N=C/C(=N\NC)SN1CC2C(c3nc4ccccc4o3)C2(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate?
The InChIKey is GLDIEQQNATVIAH-WLCVLZOESA-N. The full InChI is InChI=1S/C29H26FN7OS/c1-17-11-24-18(14-33-37(24)20-9-7-19(30)8-10-20)12-21(17)29-16-36(39-26(13-31)35-32-2)15-22(29)27(29)28-34-23-5-3-4-6-25(23)38-28/h3-14,22,27,31-32H,15-16H2,1-2H3/b31-13+,35-26+.
What are the key properties of [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate?
[6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate has a molecular weight of 539.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzoxazol-2-yl)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl] (1E)-2-imino-N-(methylamino)ethanimidothioate is sourced from PubChem (CID 168961217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).