4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C26H27N3O2S2 — CID 92667569

IUPAC4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12
InChIInChI=1S/C26H27N3O2S2/c1-3-19-11-6-7-14-27(19)22(30)16-28-24-23(18-10-8-9-17(2)15-18)33-26(32)29(24)21-13-5-4-12-20(21)25(28)31/h4-5,8-10,12-13,15,19H,3,6-7,11,14,16H2,1-2H3/t19-/m1/s1
InChIKeyRHMUKAOHUUKAFP-LJQANCHMSA-N
MW477.66 g/mol
LogP5.81
Rot. Bonds4

About 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 92667569) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID92667569
Molecular FormulaC26H27N3O2S2
Molecular Weight477.66 g/mol
Exact Mass477.15
IUPAC Name4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12
InChIInChI=1S/C26H27N3O2S2/c1-3-19-11-6-7-14-27(19)22(30)16-28-24-23(18-10-8-9-17(2)15-18)33-26(32)29(24)21-13-5-4-12-20(21)25(28)31/h4-5,8-10,12-13,15,19H,3,6-7,11,14,16H2,1-2H3/t19-/m1/s1
InChIKeyRHMUKAOHUUKAFP-LJQANCHMSA-N
XLogP5.81
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 92667569) is 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12.
What is the InChIKey of 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is RHMUKAOHUUKAFP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-3-19-11-6-7-14-27(19)22(30)16-28-24-23(18-10-8-9-17(2)15-18)33-26(32)29(24)21-13-5-4-12-20(21)25(28)31/h4-5,8-10,12-13,15,19H,3,6-7,11,14,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 477.66 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 92667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).