ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C20H25N3O4S — CID 55752282

IUPACethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)CC1
InChIInChI=1S/C20H25N3O4S/c1-4-27-19(26)14-7-9-23(10-8-14)17(24)12-28-20-21-16-6-5-13(2)11-15(16)18(25)22(20)3/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyPYJMXQLULOZLNX-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.14
Rot. Bonds5

About ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 55752282) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID55752282
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)CC1
InChIInChI=1S/C20H25N3O4S/c1-4-27-19(26)14-7-9-23(10-8-14)17(24)12-28-20-21-16-6-5-13(2)11-15(16)18(25)22(20)3/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyPYJMXQLULOZLNX-UHFFFAOYSA-N
XLogP2.14
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 55752282) is ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc3ccc(C)cc3c(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is PYJMXQLULOZLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-27-19(26)14-7-9-23(10-8-14)17(24)12-28-20-21-16-6-5-13(2)11-15(16)18(25)22(20)3/h5-6,11,14H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55752282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).