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

C20H22FN5O3S — CID 43046081

IUPAC3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ncc(-c3ccc(F)cc3)o2)n1CC1CCCO1
InChIInChI=1S/C20H22FN5O3S/c21-14-5-3-13(4-6-14)16-10-23-19(29-16)12-30-20-25-24-18(8-7-17(22)27)26(20)11-15-2-1-9-28-15/h3-6,10,15H,1-2,7-9,11-12H2,(H2,22,27)
InChIKeyZRYOREBISOCRLW-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.96
Rot. Bonds9

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

3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046081) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID43046081
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ncc(-c3ccc(F)cc3)o2)n1CC1CCCO1
InChIInChI=1S/C20H22FN5O3S/c21-14-5-3-13(4-6-14)16-10-23-19(29-16)12-30-20-25-24-18(8-7-17(22)27)26(20)11-15-2-1-9-28-15/h3-6,10,15H,1-2,7-9,11-12H2,(H2,22,27)
InChIKeyZRYOREBISOCRLW-UHFFFAOYSA-N
XLogP2.96
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516676
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046081) is 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2ncc(-c3ccc(F)cc3)o2)n1CC1CCCO1.
What is the InChIKey of 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZRYOREBISOCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c21-14-5-3-13(4-6-14)16-10-23-19(29-16)12-30-20-25-24-18(8-7-17(22)27)26(20)11-15-2-1-9-28-15/h3-6,10,15H,1-2,7-9,11-12H2,(H2,22,27).
What are the key properties of 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 431.49 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).