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

C21H15ClN4O2S — CID 2745617

IUPACN-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-15-6-8-16(9-7-15)24-20(27)13-29-21-23-11-10-17(25-21)19-12-18(26-28-19)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)
InChIKeyTUBDEXWKZSAMKH-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.18
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2745617) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID2745617
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC NameN-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-15-6-8-16(9-7-15)24-20(27)13-29-21-23-11-10-17(25-21)19-12-18(26-28-19)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27)
InChIKeyTUBDEXWKZSAMKH-UHFFFAOYSA-N
XLogP5.18
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.18
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-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide (CID 2745617) is N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is TUBDEXWKZSAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-15-6-8-16(9-7-15)24-20(27)13-29-21-23-11-10-17(25-21)19-12-18(26-28-19)14-4-2-1-3-5-14/h1-12H,13H2,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 422.90 g/mol, XLogP of 5.18, 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-phenyl-1,2-oxazol-5-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2745617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).