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

C16H13N5O2S3 — CID 50810620

IUPAC3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1nccs1
InChIInChI=1S/C16H13N5O2S3/c22-13(20-15-17-7-8-24-15)5-6-14-19-12(21-23-14)9-25-16-18-10-3-1-2-4-11(10)26-16/h1-4,7-8H,5-6,9H2,(H,17,20,22)
InChIKeyCTMFRZNTYJUVED-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.00
Rot. Bonds7

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

3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 50810620) has the molecular formula C16H13N5O2S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID50810620
Molecular FormulaC16H13N5O2S3
Molecular Weight403.51 g/mol
Exact Mass403.02
IUPAC Name3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1nccs1
InChIInChI=1S/C16H13N5O2S3/c22-13(20-15-17-7-8-24-15)5-6-14-19-12(21-23-14)9-25-16-18-10-3-1-2-4-11(10)26-16/h1-4,7-8H,5-6,9H2,(H,17,20,22)
InChIKeyCTMFRZNTYJUVED-UHFFFAOYSA-N
XLogP4.00
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 50809893
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366786
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810712
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
5-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)pentanamide
CID 18192870
3-(1H-benzimidazol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 18145579
N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810073
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
3-[3-[[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 71296636
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 50810620) is 3-[3-(1,3-benzothiazol-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-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1nccs1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CTMFRZNTYJUVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S3/c22-13(20-15-17-7-8-24-15)5-6-14-19-12(21-23-14)9-25-16-18-10-3-1-2-4-11(10)26-16/h1-4,7-8H,5-6,9H2,(H,17,20,22).
What are the key properties of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 403.51 g/mol, XLogP of 4.00, 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-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 50810620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).