2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

C30H23N5O3S2 — CID 2243134

IUPAC2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3nc(-c4ccccc4)ns3)n2)cc1
InChIInChI=1S/C30H23N5O3S2/c1-37-22-12-8-19(9-13-22)24-16-26(20-10-14-23(38-2)15-11-20)32-29(25(24)17-31)39-18-27(36)33-30-34-28(35-40-30)21-6-4-3-5-7-21/h3-16H,18H2,1-2H3,(H,33,34,35,36)
InChIKeyBSNVTIKZOWFEOI-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.55
Rot. Bonds9

About 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (PubChem CID 2243134) has the molecular formula C30H23N5O3S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
PubChem CID2243134
Molecular FormulaC30H23N5O3S2
Molecular Weight565.68 g/mol
Exact Mass565.12
IUPAC Name2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3nc(-c4ccccc4)ns3)n2)cc1
InChIInChI=1S/C30H23N5O3S2/c1-37-22-12-8-19(9-13-22)24-16-26(20-10-14-23(38-2)15-11-20)32-29(25(24)17-31)39-18-27(36)33-30-34-28(35-40-30)21-6-4-3-5-7-21/h3-16H,18H2,1-2H3,(H,33,34,35,36)
InChIKeyBSNVTIKZOWFEOI-UHFFFAOYSA-N
XLogP6.55
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.55
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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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3134129
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 2243219
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005237
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?
The IUPAC name of 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (CID 2243134) is 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3nc(-c4ccccc4)ns3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?
The InChIKey is BSNVTIKZOWFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S2/c1-37-22-12-8-19(9-13-22)24-16-26(20-10-14-23(38-2)15-11-20)32-29(25(24)17-31)39-18-27(36)33-30-34-28(35-40-30)21-6-4-3-5-7-21/h3-16H,18H2,1-2H3,(H,33,34,35,36).
What are the key properties of 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?
2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide has a molecular weight of 565.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 2243134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).