(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

C26H23FN4O2S — CID 41102895

IUPAC(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1
InChIInChI=1S/C26H23FN4O2S/c1-33-20-11-7-10-18(16-20)28-25(32)23(17-8-3-2-4-9-17)34-26-30-29-24(31(26)19-14-15-19)21-12-5-6-13-22(21)27/h2-13,16,19,23H,14-15H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyZWYIFOQKTBFMEH-QHCPKHFHSA-N
MW474.56 g/mol
LogP5.90
Rot. Bonds8

About (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 41102895) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID41102895
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1
InChIInChI=1S/C26H23FN4O2S/c1-33-20-11-7-10-18(16-20)28-25(32)23(17-8-3-2-4-9-17)34-26-30-29-24(31(26)19-14-15-19)21-12-5-6-13-22(21)27/h2-13,16,19,23H,14-15H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyZWYIFOQKTBFMEH-QHCPKHFHSA-N
XLogP5.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide with MolForge

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Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16506976
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40811042
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 9272755
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
N-(3-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 15945250
(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2548330
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 24578082
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 41102895) is (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2C2CC2)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is ZWYIFOQKTBFMEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-33-20-11-7-10-18(16-20)28-25(32)23(17-8-3-2-4-9-17)34-26-30-29-24(31(26)19-14-15-19)21-12-5-6-13-22(21)27/h2-13,16,19,23H,14-15H2,1H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 474.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 41102895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).