(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

C21H22N4O2S — CID 40804688

IUPAC(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Sc1nncn1C1CC1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-14-8-11-18(27-2)17(12-14)23-20(26)19(15-6-4-3-5-7-15)28-21-24-22-13-25(21)16-9-10-16/h3-8,11-13,16,19H,9-10H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyRDGOUEOWAZQFIZ-LJQANCHMSA-N
MW394.50 g/mol
LogP4.40
Rot. Bonds7

About (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 40804688) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID40804688
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Sc1nncn1C1CC1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-14-8-11-18(27-2)17(12-14)23-20(26)19(15-6-4-3-5-7-15)28-21-24-22-13-25(21)16-9-10-16/h3-8,11-13,16,19H,9-10H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyRDGOUEOWAZQFIZ-LJQANCHMSA-N
XLogP4.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16586321
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16506976
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40811042
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 24578090
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4783734
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55476737
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenylacetamide
CID 2112043
(2R)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 40804688) is (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@H](Sc1nncn1C1CC1)c1ccccc1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is RDGOUEOWAZQFIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-8-11-18(27-2)17(12-14)23-20(26)19(15-6-4-3-5-7-15)28-21-24-22-13-25(21)16-9-10-16/h3-8,11-13,16,19H,9-10H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 394.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 40804688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).