N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C24H26FN3OS — CID 168576941

IUPACN-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(COCC2CCCCC2)c1
InChIInChI=1S/C24H26FN3OS/c25-22-12-11-20(21(13-22)16-29-15-18-7-3-1-4-8-18)14-26-28-24-27-23(17-30-24)19-9-5-2-6-10-19/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2,(H,27,28)
InChIKeyPFYJVYPLYXXAOK-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.49
Rot. Bonds8

About N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576941) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168576941
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC NameN-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(COCC2CCCCC2)c1
InChIInChI=1S/C24H26FN3OS/c25-22-12-11-20(21(13-22)16-29-15-18-7-3-1-4-8-18)14-26-28-24-27-23(17-30-24)19-9-5-2-6-10-19/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2,(H,27,28)
InChIKeyPFYJVYPLYXXAOK-UHFFFAOYSA-N
XLogP6.49
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576941) is N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1ccc(C=NNc2nc(-c3ccccc3)cs2)c(COCC2CCCCC2)c1.
What is the InChIKey of N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is PFYJVYPLYXXAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS/c25-22-12-11-20(21(13-22)16-29-15-18-7-3-1-4-8-18)14-26-28-24-27-23(17-30-24)19-9-5-2-6-10-19/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2,(H,27,28).
What are the key properties of N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 423.56 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).