3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

C19H16FN5O2S2 — CID 33356125

IUPAC3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1cccs1
InChIInChI=1S/C19H16FN5O2S2/c20-13-4-1-3-12(9-13)18-22-14(10-27-18)11-29-19-24-23-17(15-5-2-8-28-15)25(19)7-6-16(21)26/h1-5,8-10H,6-7,11H2,(H2,21,26)
InChIKeyJNQASWPXQZAOIF-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.97
Rot. Bonds8

About 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide

3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (PubChem CID 33356125) has the molecular formula C19H16FN5O2S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
PubChem CID33356125
Molecular FormulaC19H16FN5O2S2
Molecular Weight429.50 g/mol
Exact Mass429.07
IUPAC Name3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1cccs1
InChIInChI=1S/C19H16FN5O2S2/c20-13-4-1-3-12(9-13)18-22-14(10-27-18)11-29-19-24-23-17(15-5-2-8-28-15)25(19)7-6-16(21)26/h1-5,8-10H,6-7,11H2,(H2,21,26)
InChIKeyJNQASWPXQZAOIF-UHFFFAOYSA-N
XLogP3.97
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269766
3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593532
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 24669632
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33269817
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
3-[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166835
2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 33287452
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
2-(3-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593621
4-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33345512
2-(3-fluorophenyl)-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 33287348

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide (CID 33356125) is 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCc2coc(-c3cccc(F)c3)n2)nnc1-c1cccs1.
What is the InChIKey of 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is JNQASWPXQZAOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S2/c20-13-4-1-3-12(9-13)18-22-14(10-27-18)11-29-19-24-23-17(15-5-2-8-28-15)25(19)7-6-16(21)26/h1-5,8-10H,6-7,11H2,(H2,21,26).
What are the key properties of 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide?
3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 429.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 33356125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).