1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one

C20H22N2O2S2 — CID 59913269

IUPAC1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one
SMILESCCc1cnc(CSc2cnc(CC(=O)CC(C)c3ccccc3)s2)o1
InChIInChI=1S/C20H22N2O2S2/c1-3-17-11-21-18(24-17)13-25-20-12-22-19(26-20)10-16(23)9-14(2)15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyPPQCQDIPYDCJEQ-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.29
Rot. Bonds9

About 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one

1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one (PubChem CID 59913269) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one
PubChem CID59913269
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one
SMILESCCc1cnc(CSc2cnc(CC(=O)CC(C)c3ccccc3)s2)o1
InChIInChI=1S/C20H22N2O2S2/c1-3-17-11-21-18(24-17)13-25-20-12-22-19(26-20)10-16(23)9-14(2)15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3
InChIKeyPPQCQDIPYDCJEQ-UHFFFAOYSA-N
XLogP5.29
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one?
The IUPAC name of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one (CID 59913269) is 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one.
What is the SMILES notation for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one?
The canonical SMILES for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one is CCc1cnc(CSc2cnc(CC(=O)CC(C)c3ccccc3)s2)o1.
What is the InChIKey of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one?
The InChIKey is PPQCQDIPYDCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-3-17-11-21-18(24-17)13-25-20-12-22-19(26-20)10-16(23)9-14(2)15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3.
What are the key properties of 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one?
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one has a molecular weight of 386.54 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 59913269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).