(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C25H24FN5O2S — CID 41095207

IUPAC(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccccc3F)n2N)c2ccccc2)c1
InChIInChI=1S/C25H24FN5O2S/c1-16-12-13-17(2)20(14-16)28-24(32)23(18-8-4-3-5-9-18)34-25-30-29-22(31(25)27)15-33-21-11-7-6-10-19(21)26/h3-14,23H,15,27H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyAPWQMPIANLOIAL-HSZRJFAPSA-N
MW477.57 g/mol
LogP4.80
Rot. Bonds8

About (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 41095207) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID41095207
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccccc3F)n2N)c2ccccc2)c1
InChIInChI=1S/C25H24FN5O2S/c1-16-12-13-17(2)20(14-16)28-24(32)23(18-8-4-3-5-9-18)34-25-30-29-22(31(25)27)15-33-21-11-7-6-10-19(21)26/h3-14,23H,15,27H2,1-2H3,(H,28,32)/t23-/m1/s1
InChIKeyAPWQMPIANLOIAL-HSZRJFAPSA-N
XLogP4.80
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41141525
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 55449988
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
3-[5-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624425
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2432271
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 41081315
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 40881523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 41095207) is (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(COc3ccccc3F)n2N)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is APWQMPIANLOIAL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-16-12-13-17(2)20(14-16)28-24(32)23(18-8-4-3-5-9-18)34-25-30-29-22(31(25)27)15-33-21-11-7-6-10-19(21)26/h3-14,23H,15,27H2,1-2H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 477.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 41095207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).