N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C21H17FN4O2S2 — CID 50810073

IUPACN-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccccc1F
InChIInChI=1S/C21H17FN4O2S2/c22-15-8-4-5-9-16(15)23-19(27)10-11-20-25-18(26-28-20)13-30-21-24-17(12-29-21)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,27)
InChIKeyMCDRLYXSNZSAEF-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.20
Rot. Bonds8

About N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50810073) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50810073
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC NameN-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccccc1F
InChIInChI=1S/C21H17FN4O2S2/c22-15-8-4-5-9-16(15)23-19(27)10-11-20-25-18(26-28-20)13-30-21-24-17(12-29-21)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,27)
InChIKeyMCDRLYXSNZSAEF-UHFFFAOYSA-N
XLogP5.20
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809828
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
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 50811716
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810712
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
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-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46366766
N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide
CID 100759410
N-(3-chloro-2-methylphenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809968
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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50810073) is N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is MCDRLYXSNZSAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c22-15-8-4-5-9-16(15)23-19(27)10-11-20-25-18(26-28-20)13-30-21-24-17(12-29-21)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,27).
What are the key properties of N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 440.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50810073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).