(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C16H16FN5O2S — CID 41195529

IUPAC(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16FN5O2S/c1-3-12(15(23)18-13-8-9(2)24-22-13)25-16-19-14(20-21-16)10-6-4-5-7-11(10)17/h4-8,12H,3H2,1-2H3,(H,18,22,23)(H,19,20,21)/t12-/m0/s1
InChIKeyVPKCUONRAJETJP-LBPRGKRZSA-N
MW361.40 g/mol
LogP3.42
Rot. Bonds6

About (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 41195529) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID41195529
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H16FN5O2S/c1-3-12(15(23)18-13-8-9(2)24-22-13)25-16-19-14(20-21-16)10-6-4-5-7-11(10)17/h4-8,12H,3H2,1-2H3,(H,18,22,23)(H,19,20,21)/t12-/m0/s1
InChIKeyVPKCUONRAJETJP-LBPRGKRZSA-N
XLogP3.42
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195533
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 18100928
(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 41195572
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 784165
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40683418
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332157
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25332156
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-methylsulfanylbutanamide
CID 94031927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 41195529) is (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1cc(C)on1.
What is the InChIKey of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is VPKCUONRAJETJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-3-12(15(23)18-13-8-9(2)24-22-13)25-16-19-14(20-21-16)10-6-4-5-7-11(10)17/h4-8,12H,3H2,1-2H3,(H,18,22,23)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 361.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 41195529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).