(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C16H16FN5OS2 — CID 7339444

IUPAC(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1
InChIInChI=1S/C16H16FN5OS2/c1-3-22-13(11-5-4-6-12(17)9-11)20-21-16(22)25-10(2)14(23)19-15-18-7-8-24-15/h4-10H,3H2,1-2H3,(H,18,19,23)/t10-/m0/s1
InChIKeyVEUQEJHFQHQNCR-JTQLQIEISA-N
MW377.47 g/mol
LogP3.68
Rot. Bonds6

About (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 7339444) has the molecular formula C16H16FN5OS2 and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID7339444
Molecular FormulaC16H16FN5OS2
Molecular Weight377.47 g/mol
Exact Mass377.08
IUPAC Name(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1
InChIInChI=1S/C16H16FN5OS2/c1-3-22-13(11-5-4-6-12(17)9-11)20-21-16(22)25-10(2)14(23)19-15-18-7-8-24-15/h4-10H,3H2,1-2H3,(H,18,19,23)/t10-/m0/s1
InChIKeyVEUQEJHFQHQNCR-JTQLQIEISA-N
XLogP3.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339450
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339451
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339535
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500928
(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41178428
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
(2S)-2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 2216143
(2R)-2-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41133816
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 7339444) is (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1.
What is the InChIKey of (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is VEUQEJHFQHQNCR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16FN5OS2/c1-3-22-13(11-5-4-6-12(17)9-11)20-21-16(22)25-10(2)14(23)19-15-18-7-8-24-15/h4-10H,3H2,1-2H3,(H,18,19,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 377.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 7339444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).