[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C26H27FN2O3S — CID 46790863

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2(c3ccc(F)cc3)CCCC2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C26H27FN2O3S/c1-17-6-11-23(18(2)14-17)29(19(3)30)25-28-22(16-33-25)15-32-24(31)26(12-4-5-13-26)20-7-9-21(27)10-8-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3
InChIKeyRDZSJEMNPPBERC-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.14
Rot. Bonds6

About [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 46790863) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID46790863
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)C2(c3ccc(F)cc3)CCCC2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C26H27FN2O3S/c1-17-6-11-23(18(2)14-17)29(19(3)30)25-28-22(16-33-25)15-32-24(31)26(12-4-5-13-26)20-7-9-21(27)10-8-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3
InChIKeyRDZSJEMNPPBERC-UHFFFAOYSA-N
XLogP6.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 46790863) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate is CC(=O)N(c1nc(COC(=O)C2(c3ccc(F)cc3)CCCC2)cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is RDZSJEMNPPBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-17-6-11-23(18(2)14-17)29(19(3)30)25-28-22(16-33-25)15-32-24(31)26(12-4-5-13-26)20-7-9-21(27)10-8-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46790863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).