3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C15H12N8O3S2 — CID 50811953

IUPAC3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nnc(-c3ccncc3)o2)no1)Nc1nncs1
InChIInChI=1S/C15H12N8O3S2/c24-11(19-14-21-17-8-28-14)1-2-12-18-10(23-26-12)7-27-15-22-20-13(25-15)9-3-5-16-6-4-9/h3-6,8H,1-2,7H2,(H,19,21,24)
InChIKeyKKSMHBBPKLISPJ-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.23
Rot. Bonds8

About 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 50811953) has the molecular formula C15H12N8O3S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID50811953
Molecular FormulaC15H12N8O3S2
Molecular Weight416.45 g/mol
Exact Mass416.05
IUPAC Name3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nnc(-c3ccncc3)o2)no1)Nc1nncs1
InChIInChI=1S/C15H12N8O3S2/c24-11(19-14-21-17-8-28-14)1-2-12-18-10(23-26-12)7-27-15-22-20-13(25-15)9-3-5-16-6-4-9/h3-6,8H,1-2,7H2,(H,19,21,24)
InChIKeyKKSMHBBPKLISPJ-UHFFFAOYSA-N
XLogP2.23
TPSA145.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 71296643
N-naphthalen-1-yl-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 71296642
N-(2-methylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811742
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50812176
N-(2,6-dimethylphenyl)-3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809869
N-(2,5-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587108
N-(2,6-difluorophenyl)-3-[3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812142
N-(5-methyl-1,2-oxazol-3-yl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810039
N-(2,4-dimethylphenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809871
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809949
3-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 71296628
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 50811953) is 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is O=C(CCc1nc(CSc2nnc(-c3ccncc3)o2)no1)Nc1nncs1.
What is the InChIKey of 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KKSMHBBPKLISPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O3S2/c24-11(19-14-21-17-8-28-14)1-2-12-18-10(23-26-12)7-27-15-22-20-13(25-15)9-3-5-16-6-4-9/h3-6,8H,1-2,7H2,(H,19,21,24).
What are the key properties of 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 416.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 50811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).