N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide

C21H18FN3O2S — CID 6900830

IUPACN-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/C1=C(Sc2nc3ccccc3o2)CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S/c22-16-11-9-14(10-12-16)20(26)25-23-13-15-5-1-4-8-19(15)28-21-24-17-6-2-3-7-18(17)27-21/h2-3,6-7,9-13H,1,4-5,8H2,(H,25,26)/b23-13+
InChIKeyJYOQYOPROGKPQB-YDZHTSKRSA-N
MW395.46 g/mol
LogP5.30
Rot. Bonds5

About N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide

N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 6900830) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
PubChem CID6900830
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/C1=C(Sc2nc3ccccc3o2)CCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S/c22-16-11-9-14(10-12-16)20(26)25-23-13-15-5-1-4-8-19(15)28-21-24-17-6-2-3-7-18(17)27-21/h2-3,6-7,9-13H,1,4-5,8H2,(H,25,26)/b23-13+
InChIKeyJYOQYOPROGKPQB-YDZHTSKRSA-N
XLogP5.30
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-nitroaniline
CID 6215674
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 45076121
4-fluoro-N-[(E)-(2-fluorophenyl)methylideneamino]benzamide
CID 5333160
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
4-fluoro-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 4293070
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
CID 1418545
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-4-fluorobenzamide
CID 8825899

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide (CID 6900830) is N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide is O=C(N/N=C/C1=C(Sc2nc3ccccc3o2)CCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is JYOQYOPROGKPQB-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-16-11-9-14(10-12-16)20(26)25-23-13-15-5-1-4-8-19(15)28-21-24-17-6-2-3-7-18(17)27-21/h2-3,6-7,9-13H,1,4-5,8H2,(H,25,26)/b23-13+.
What are the key properties of N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide?
N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 395.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 6900830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).