N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

C21H16N6OS3 — CID 3245845

IUPACN-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C21H16N6OS3/c28-17(22-19-23-18(26-31-19)15-9-5-2-6-10-15)11-12-29-20-24-25-21-27(20)16(13-30-21)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23,26,28)
InChIKeyWAXCNRCYBQPJQS-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.10
Rot. Bonds7

About N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (PubChem CID 3245845) has the molecular formula C21H16N6OS3 and a molecular weight of 464.60 g/mol. Its IUPAC name is N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
PubChem CID3245845
Molecular FormulaC21H16N6OS3
Molecular Weight464.60 g/mol
Exact Mass464.05
IUPAC NameN-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C21H16N6OS3/c28-17(22-19-23-18(26-31-19)15-9-5-2-6-10-15)11-12-29-20-24-25-21-27(20)16(13-30-21)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23,26,28)
InChIKeyWAXCNRCYBQPJQS-UHFFFAOYSA-N
XLogP5.10
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (CID 3245845) is N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The InChIKey is WAXCNRCYBQPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS3/c28-17(22-19-23-18(26-31-19)15-9-5-2-6-10-15)11-12-29-20-24-25-21-27(20)16(13-30-21)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23,26,28).
What are the key properties of N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide has a molecular weight of 464.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3245845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).