N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C24H26FN5O4S — CID 16537732

IUPACN-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H26FN5O4S/c1-33-19-10-4-16(5-11-19)23-28-29-24(30(23)14-20-3-2-12-34-20)35-15-22(32)26-13-21(31)27-18-8-6-17(25)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,26,32)(H,27,31)
InChIKeyDFLFABWJXSQYKA-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.12
Rot. Bonds10

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

N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 16537732) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID16537732
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC NameN-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H26FN5O4S/c1-33-19-10-4-16(5-11-19)23-28-29-24(30(23)14-20-3-2-12-34-20)35-15-22(32)26-13-21(31)27-18-8-6-17(25)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,26,32)(H,27,31)
InChIKeyDFLFABWJXSQYKA-UHFFFAOYSA-N
XLogP3.12
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4168105
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25382573
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113640
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 16537732) is N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is COc1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is DFLFABWJXSQYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-33-19-10-4-16(5-11-19)23-28-29-24(30(23)14-20-3-2-12-34-20)35-15-22(32)26-13-21(31)27-18-8-6-17(25)7-9-18/h4-11,20H,2-3,12-15H2,1H3,(H,26,32)(H,27,31).
What are the key properties of N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 499.57 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 16537732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).