N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide

C21H14Cl2N4O2S — CID 2745653

IUPACN-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O2S/c22-13-5-7-14(8-6-13)25-20(28)12-30-21-24-10-9-17(26-21)19-11-18(27-29-19)15-3-1-2-4-16(15)23/h1-11H,12H2,(H,25,28)
InChIKeyUQVHELVNDYDRGX-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.84
Rot. Bonds6

About N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2745653) has the molecular formula C21H14Cl2N4O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID2745653
Molecular FormulaC21H14Cl2N4O2S
Molecular Weight457.34 g/mol
Exact Mass456.02
IUPAC NameN-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O2S/c22-13-5-7-14(8-6-13)25-20(28)12-30-21-24-10-9-17(26-21)19-11-18(27-29-19)15-3-1-2-4-16(15)23/h1-11H,12H2,(H,25,28)
InChIKeyUQVHELVNDYDRGX-UHFFFAOYSA-N
XLogP5.84
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide (CID 2745653) is N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(-c2cc(-c3ccccc3Cl)no2)n1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is UQVHELVNDYDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2S/c22-13-5-7-14(8-6-13)25-20(28)12-30-21-24-10-9-17(26-21)19-11-18(27-29-19)15-3-1-2-4-16(15)23/h1-11H,12H2,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 457.34 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2745653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).