2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide

C17H21FN4O3S — CID 91790883

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
SMILESCCc1nc(SCC(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)n[nH]1
InChIInChI=1S/C17H21FN4O3S/c1-2-15-20-17(22-21-15)26-10-16(23)19-13-9-24-7-6-14(13)25-12-5-3-4-11(18)8-12/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyQGWWALSGXXUPGA-KGLIPLIRSA-N
MW380.45 g/mol
LogP1.95
Rot. Bonds7

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide (PubChem CID 91790883) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
PubChem CID91790883
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
SMILESCCc1nc(SCC(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)n[nH]1
InChIInChI=1S/C17H21FN4O3S/c1-2-15-20-17(22-21-15)26-10-16(23)19-13-9-24-7-6-14(13)25-12-5-3-4-11(18)8-12/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyQGWWALSGXXUPGA-KGLIPLIRSA-N
XLogP1.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-N-[4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 156609137
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]propanamide
CID 91786082
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 90653248
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 91779153
2-[2-[[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]amino]-2-oxoethoxy]acetamide
CID 91796753
2-ethyl-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]butanamide
CID 91792235
1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
CID 91774796
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-2-imidazol-1-ylacetamide
CID 91769787
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 91794535
2-(5-aminotetrazol-1-yl)-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide
CID 91782920
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-morpholin-4-ylbutanamide
CID 91779628
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-1H-pyrrole-3-carboxamide
CID 91786162

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide (CID 91790883) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide is CCc1nc(SCC(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide?
The InChIKey is QGWWALSGXXUPGA-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-2-15-20-17(22-21-15)26-10-16(23)19-13-9-24-7-6-14(13)25-12-5-3-4-11(18)8-12/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,19,23)(H,20,21,22)/t13-,14+/m1/s1.
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 91790883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).