2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C27H24N4O5S — CID 1022329

IUPAC2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H24N4O5S/c1-16-10-24(31-36-16)30-25(32)15-37-27-20(14-28)19(13-21(29-27)17-8-6-5-7-9-17)18-11-22(33-2)26(35-4)23(12-18)34-3/h5-13H,15H2,1-4H3,(H,30,31,32)
InChIKeyKLPUTDBEIKTTEM-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.34
Rot. Bonds9

About 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 1022329) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID1022329
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H24N4O5S/c1-16-10-24(31-36-16)30-25(32)15-37-27-20(14-28)19(13-21(29-27)17-8-6-5-7-9-17)18-11-22(33-2)26(35-4)23(12-18)34-3/h5-13H,15H2,1-4H3,(H,30,31,32)
InChIKeyKLPUTDBEIKTTEM-UHFFFAOYSA-N
XLogP5.34
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 1022329) is 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is KLPUTDBEIKTTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-16-10-24(31-36-16)30-25(32)15-37-27-20(14-28)19(13-21(29-27)17-8-6-5-7-9-17)18-11-22(33-2)26(35-4)23(12-18)34-3/h5-13H,15H2,1-4H3,(H,30,31,32).
What are the key properties of 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 516.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 1022329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).