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

C25H25FN2O3S — CID 16526162

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C2(c3cccc(F)c3)CCCC2)cs1
InChIInChI=1S/C25H25FN2O3S/c1-17-7-5-10-22(13-17)28(18(2)29)24-27-21(16-32-24)15-31-23(30)25(11-3-4-12-25)19-8-6-9-20(26)14-19/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3
InChIKeyJPSIGQZAWIXLDR-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.83
Rot. Bonds6

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 16526162) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID16526162
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C2(c3cccc(F)c3)CCCC2)cs1
InChIInChI=1S/C25H25FN2O3S/c1-17-7-5-10-22(13-17)28(18(2)29)24-27-21(16-32-24)15-31-23(30)25(11-3-4-12-25)19-8-6-9-20(26)14-19/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3
InChIKeyJPSIGQZAWIXLDR-UHFFFAOYSA-N
XLogP5.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 16526162) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)C2(c3cccc(F)c3)CCCC2)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is JPSIGQZAWIXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-17-7-5-10-22(13-17)28(18(2)29)24-27-21(16-32-24)15-31-23(30)25(11-3-4-12-25)19-8-6-9-20(26)14-19/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16526162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).