N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide

C20H17N5O3S — CID 1047099

IUPACN-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13(26)21-16-9-7-14(8-10-16)17-12-29-20(27)25(24-17)11-18-22-23-19(28-18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyPZNRGPNAYAIDGB-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.77
Rot. Bonds5

About N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide

N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide (PubChem CID 1047099) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide
PubChem CID1047099
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1
InChIInChI=1S/C20H17N5O3S/c1-13(26)21-16-9-7-14(8-10-16)17-12-29-20(27)25(24-17)11-18-22-23-19(28-18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,26)
InChIKeyPZNRGPNAYAIDGB-UHFFFAOYSA-N
XLogP3.77
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2,3-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4665154
N-(3,5-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 655365
N-(2-aminophenyl)-4-((5-phenyl-1,3,4-oxadiazol-2-ylthio)methyl)benzamide
CID 10201125
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 712681
N-m-Tolyl-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 645555
N-(2,3-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656184
N-Phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 776426
N-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 891159
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 1009404
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 1235792
2-{[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1253074

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide (CID 1047099) is N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1.
What is the InChIKey of N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide?
The InChIKey is PZNRGPNAYAIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-13(26)21-16-9-7-14(8-10-16)17-12-29-20(27)25(24-17)11-18-22-23-19(28-18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,26).
What are the key properties of N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide?
N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide has a molecular weight of 407.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide is sourced from PubChem (CID 1047099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).