2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide

C22H25FN6O2S — CID 16600406

IUPAC2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N
InChIInChI=1S/C22H25FN6O2S/c1-14(2)12-25-21(31)16-8-4-6-10-18(16)26-20(30)13-32-22-28-27-19(29(22)24)11-15-7-3-5-9-17(15)23/h3-10,14H,11-13,24H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyIAFZWFHIPLISGQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.84
Rot. Bonds9

About 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 16600406) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID16600406
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC Name2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N
InChIInChI=1S/C22H25FN6O2S/c1-14(2)12-25-21(31)16-8-4-6-10-18(16)26-20(30)13-32-22-28-27-19(29(22)24)11-15-7-3-5-9-17(15)23/h3-10,14H,11-13,24H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyIAFZWFHIPLISGQ-UHFFFAOYSA-N
XLogP2.84
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4852284
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2636677
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2543070
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4847278
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 9027318
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-N-(2-methylpropyl)benzamide
CID 34733202
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 7737880
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 2401090

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide (CID 16600406) is 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N.
What is the InChIKey of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is IAFZWFHIPLISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-14(2)12-25-21(31)16-8-4-6-10-18(16)26-20(30)13-32-22-28-27-19(29(22)24)11-15-7-3-5-9-17(15)23/h3-10,14H,11-13,24H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 456.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 16600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).