N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H15FN4OS2 — CID 7457033

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c1-10(11-4-6-12(17)7-5-11)18-14(22)9-24-16-19-15(20-21-16)13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)/t10-/m0/s1
InChIKeySFPOGGIMEBFVLU-JTQLQIEISA-N
MW362.46 g/mol
LogP3.64
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7457033) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7457033
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c1-10(11-4-6-12(17)7-5-11)18-14(22)9-24-16-19-15(20-21-16)13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)/t10-/m0/s1
InChIKeySFPOGGIMEBFVLU-JTQLQIEISA-N
XLogP3.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7457033) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@H](NC(=O)CSc1n[nH]c(-c2cccs2)n1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SFPOGGIMEBFVLU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15FN4OS2/c1-10(11-4-6-12(17)7-5-11)18-14(22)9-24-16-19-15(20-21-16)13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7457033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).