3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide

C16H13N5O3S2 — CID 50810467

IUPAC3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1nccs1
InChIInChI=1S/C16H13N5O3S2/c22-13(20-15-17-7-8-25-15)5-6-14-19-12(21-24-14)9-26-16-18-10-3-1-2-4-11(10)23-16/h1-4,7-8H,5-6,9H2,(H,17,20,22)
InChIKeyCGYCSNANKRKMTJ-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.53
Rot. Bonds7

About 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 50810467) has the molecular formula C16H13N5O3S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID50810467
Molecular FormulaC16H13N5O3S2
Molecular Weight387.45 g/mol
Exact Mass387.05
IUPAC Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1nccs1
InChIInChI=1S/C16H13N5O3S2/c22-13(20-15-17-7-8-25-15)5-6-14-19-12(21-24-14)9-26-16-18-10-3-1-2-4-11(10)23-16/h1-4,7-8H,5-6,9H2,(H,17,20,22)
InChIKeyCGYCSNANKRKMTJ-UHFFFAOYSA-N
XLogP3.53
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810620
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 114218151
N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809706
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
2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 52557868
N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809749
N-(4-chloro-2-methylphenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587116
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 50809893

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 50810467) is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCc1nc(CSc2nc3ccccc3o2)no1)Nc1nccs1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CGYCSNANKRKMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S2/c22-13(20-15-17-7-8-25-15)5-6-14-19-12(21-24-14)9-26-16-18-10-3-1-2-4-11(10)23-16/h1-4,7-8H,5-6,9H2,(H,17,20,22).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 387.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 50810467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).