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

C19H14ClFN4O2S2 — CID 50810712

IUPAC3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H14ClFN4O2S2/c20-11-5-6-13(12(21)9-11)22-17(26)7-8-18-24-16(25-27-18)10-28-19-23-14-3-1-2-4-15(14)29-19/h1-6,9H,7-8,10H2,(H,22,26)
InChIKeyDTUJXORCPGSZMR-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.34
Rot. Bonds7

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

3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide (PubChem CID 50810712) has the molecular formula C19H14ClFN4O2S2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
PubChem CID50810712
Molecular FormulaC19H14ClFN4O2S2
Molecular Weight448.93 g/mol
Exact Mass448.02
IUPAC Name3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
SMILESO=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H14ClFN4O2S2/c20-11-5-6-13(12(21)9-11)22-17(26)7-8-18-24-16(25-27-18)10-28-19-23-14-3-1-2-4-15(14)29-19/h1-6,9H,7-8,10H2,(H,22,26)
InChIKeyDTUJXORCPGSZMR-UHFFFAOYSA-N
XLogP5.34
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-(1,3-thiazol-2-yl)propanamide
CID 50810620
N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809828
N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810073
N-(4-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51229501
N-(4-chloro-2-methylphenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587116
N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809749
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809949
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide (CID 50810712) is 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide is O=C(CCc1nc(CSc2nc3ccccc3s2)no1)Nc1ccc(Cl)cc1F.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
The InChIKey is DTUJXORCPGSZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S2/c20-11-5-6-13(12(21)9-11)22-17(26)7-8-18-24-16(25-27-18)10-28-19-23-14-3-1-2-4-15(14)29-19/h1-6,9H,7-8,10H2,(H,22,26).
What are the key properties of 3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide?
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide has a molecular weight of 448.93 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-chloro-2-fluorophenyl)propanamide is sourced from PubChem (CID 50810712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).