[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate

C26H27N3O4S — CID 4881905

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(C(=O)CSc3ncnc4ccccc34)CC2)c1
InChIInChI=1S/C26H27N3O4S/c1-17-7-8-18(2)21(13-17)23(30)14-33-26(32)19-9-11-29(12-10-19)24(31)15-34-25-20-5-3-4-6-22(20)27-16-28-25/h3-8,13,16,19H,9-12,14-15H2,1-2H3
InChIKeyCKMHXZFDPBGOGG-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.00
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 4881905) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID4881905
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(C(=O)CSc3ncnc4ccccc34)CC2)c1
InChIInChI=1S/C26H27N3O4S/c1-17-7-8-18(2)21(13-17)23(30)14-33-26(32)19-9-11-29(12-10-19)24(31)15-34-25-20-5-3-4-6-22(20)27-16-28-25/h3-8,13,16,19H,9-12,14-15H2,1-2H3
InChIKeyCKMHXZFDPBGOGG-UHFFFAOYSA-N
XLogP4.00
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate (CID 4881905) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)C2CCN(C(=O)CSc3ncnc4ccccc34)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is CKMHXZFDPBGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-17-7-8-18(2)21(13-17)23(30)14-33-26(32)19-9-11-29(12-10-19)24(31)15-34-25-20-5-3-4-6-22(20)27-16-28-25/h3-8,13,16,19H,9-12,14-15H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-(2-quinazolin-4-ylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 4881905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).