ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate

C28H29FN6O3S — CID 4985228

IUPACethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(NCCNC(=O)c3ncsc3-c3cccc(F)c3)nc3ccccc23)C1
InChIInChI=1S/C28H29FN6O3S/c1-2-38-27(37)19-8-6-14-35(16-19)25-21-10-3-4-11-22(21)33-28(34-25)31-13-12-30-26(36)23-24(39-17-32-23)18-7-5-9-20(29)15-18/h3-5,7,9-11,15,17,19H,2,6,8,12-14,16H2,1H3,(H,30,36)(H,31,33,34)
InChIKeyHSHJELMHTUKXDW-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.51
Rot. Bonds9

About ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate

ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate (PubChem CID 4985228) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate
PubChem CID4985228
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Nameethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(NCCNC(=O)c3ncsc3-c3cccc(F)c3)nc3ccccc23)C1
InChIInChI=1S/C28H29FN6O3S/c1-2-38-27(37)19-8-6-14-35(16-19)25-21-10-3-4-11-22(21)33-28(34-25)31-13-12-30-26(36)23-24(39-17-32-23)18-7-5-9-20(29)15-18/h3-5,7,9-11,15,17,19H,2,6,8,12-14,16H2,1H3,(H,30,36)(H,31,33,34)
InChIKeyHSHJELMHTUKXDW-UHFFFAOYSA-N
XLogP4.51
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate (CID 4985228) is ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(NCCNC(=O)c3ncsc3-c3cccc(F)c3)nc3ccccc23)C1.
What is the InChIKey of ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate?
The InChIKey is HSHJELMHTUKXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-2-38-27(37)19-8-6-14-35(16-19)25-21-10-3-4-11-22(21)33-28(34-25)31-13-12-30-26(36)23-24(39-17-32-23)18-7-5-9-20(29)15-18/h3-5,7,9-11,15,17,19H,2,6,8,12-14,16H2,1H3,(H,30,36)(H,31,33,34).
What are the key properties of ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate?
ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylamino]quinazolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 4985228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).