(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide

C24H22FN5OS — CID 2647216

IUPAC(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1
InChIInChI=1S/C24H22FN5OS/c1-16-11-13-19(14-12-16)27-23(31)22(17-7-3-2-4-8-17)32-24-29-28-21(30(24)26)15-18-9-5-6-10-20(18)25/h2-14,22H,15,26H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyPPCQITJXQWOOLQ-QFIPXVFZSA-N
MW447.54 g/mol
LogP4.50
Rot. Bonds7

About (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (PubChem CID 2647216) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
PubChem CID2647216
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1
InChIInChI=1S/C24H22FN5OS/c1-16-11-13-19(14-12-16)27-23(31)22(17-7-3-2-4-8-17)32-24-29-28-21(30(24)26)15-18-9-5-6-10-20(18)25/h2-14,22H,15,26H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyPPCQITJXQWOOLQ-QFIPXVFZSA-N
XLogP4.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 40797370
(2R)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7240667
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41095207
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 4793006
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2674370
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 7638019
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41141675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (CID 2647216) is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The InChIKey is PPCQITJXQWOOLQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-16-11-13-19(14-12-16)27-23(31)22(17-7-3-2-4-8-17)32-24-29-28-21(30(24)26)15-18-9-5-6-10-20(18)25/h2-14,22H,15,26H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide has a molecular weight of 447.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 2647216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).