2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

C24H22FN5O2S — CID 41129702

IUPAC2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc2ncccc12
InChIInChI=1S/C24H22FN5O2S/c25-17-10-8-16(9-11-17)23-28-29-24(30(23)14-18-4-3-13-32-18)33-15-22(31)27-21-7-1-6-20-19(21)5-2-12-26-20/h1-2,5-12,18H,3-4,13-15H2,(H,27,31)/t18-/m0/s1
InChIKeyZNZUCCOUOKISFZ-SFHVURJKSA-N
MW463.54 g/mol
LogP4.54
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (PubChem CID 41129702) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
PubChem CID41129702
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc2ncccc12
InChIInChI=1S/C24H22FN5O2S/c25-17-10-8-16(9-11-17)23-28-29-24(30(23)14-18-4-3-13-32-18)33-15-22(31)27-21-7-1-6-20-19(21)5-2-12-26-20/h1-2,5-12,18H,3-4,13-15H2,(H,27,31)/t18-/m0/s1
InChIKeyZNZUCCOUOKISFZ-SFHVURJKSA-N
XLogP4.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24573498
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26093901
N-(1H-benzimidazol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081307
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142452
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134929
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
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-(furan-2-ylmethyl)acetamide
CID 24817948

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide (CID 41129702) is 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc2ncccc12.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
The InChIKey is ZNZUCCOUOKISFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c25-17-10-8-16(9-11-17)23-28-29-24(30(23)14-18-4-3-13-32-18)33-15-22(31)27-21-7-1-6-20-19(21)5-2-12-26-20/h1-2,5-12,18H,3-4,13-15H2,(H,27,31)/t18-/m0/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide?
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide has a molecular weight of 463.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide is sourced from PubChem (CID 41129702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).