ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate

C25H27FN4O4S — CID 33113574

IUPACethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C25H27FN4O4S/c1-3-34-25(33)29-12-10-17(11-13-29)27-22(31)15-35-24-28-21-7-5-4-6-19(21)23(32)30(24)18-9-8-16(2)20(26)14-18/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,27,31)
InChIKeyAEOFCYDZAIRDFK-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.66
Rot. Bonds6

About ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate (PubChem CID 33113574) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
PubChem CID33113574
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Nameethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C25H27FN4O4S/c1-3-34-25(33)29-12-10-17(11-13-29)27-22(31)15-35-24-28-21-7-5-4-6-19(21)23(32)30(24)18-9-8-16(2)20(26)14-18/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,27,31)
InChIKeyAEOFCYDZAIRDFK-UHFFFAOYSA-N
XLogP3.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41326740
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-cyclohexyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073126
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate (CID 33113574) is ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is AEOFCYDZAIRDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-3-34-25(33)29-12-10-17(11-13-29)27-22(31)15-35-24-28-21-7-5-4-6-19(21)23(32)30(24)18-9-8-16(2)20(26)14-18/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,27,31).
What are the key properties of ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 33113574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).