2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C21H23FN4O2S2 — CID 60601020

IUPAC2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C21H23FN4O2S2/c1-25(11-15-8-10-29-13-15)19(27)14-30-21-24-23-20(16-4-6-17(22)7-5-16)26(21)12-18-3-2-9-28-18/h4-8,10,13,18H,2-3,9,11-12,14H2,1H3
InChIKeyFFYJDIPGKJVXFM-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.08
Rot. Bonds8

About 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 60601020) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID60601020
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C21H23FN4O2S2/c1-25(11-15-8-10-29-13-15)19(27)14-30-21-24-23-20(16-4-6-17(22)7-5-16)26(21)12-18-3-2-9-28-18/h4-8,10,13,18H,2-3,9,11-12,14H2,1H3
InChIKeyFFYJDIPGKJVXFM-UHFFFAOYSA-N
XLogP4.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55399507
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046066
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17484506
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 52780598

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 60601020) is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is FFYJDIPGKJVXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-25(11-15-8-10-29-13-15)19(27)14-30-21-24-23-20(16-4-6-17(22)7-5-16)26(21)12-18-3-2-9-28-18/h4-8,10,13,18H,2-3,9,11-12,14H2,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 446.57 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 60601020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).