ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C23H27FN4O4S — CID 45497720

IUPACethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H27FN4O4S/c1-2-32-22(31)17-7-8-18-20(17)26-23(33-18)27-21(30)14-9-11-28(12-10-14)13-19(29)25-16-5-3-15(24)4-6-16/h3-6,14,17H,2,7-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyLKFXOEDPXGOEDN-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 45497720) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID45497720
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Nameethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)nc21
InChIInChI=1S/C23H27FN4O4S/c1-2-32-22(31)17-7-8-18-20(17)26-23(33-18)27-21(30)14-9-11-28(12-10-14)13-19(29)25-16-5-3-15(24)4-6-16/h3-6,14,17H,2,7-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyLKFXOEDPXGOEDN-UHFFFAOYSA-N
XLogP3.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 45497720) is ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NC(=O)C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is LKFXOEDPXGOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-2-32-22(31)17-7-8-18-20(17)26-23(33-18)27-21(30)14-9-11-28(12-10-14)13-19(29)25-16-5-3-15(24)4-6-16/h3-6,14,17H,2,7-13H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 45497720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).