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

C24H21FN4O2S2 — CID 2397519

IUPAC(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1
InChIInChI=1S/C24H21FN4O2S2/c1-15-12-13-20(31-2)19(14-15)26-22(30)21(16-8-4-3-5-9-16)32-24-29-28-23(33-24)27-18-11-7-6-10-17(18)25/h3-14,21H,1-2H3,(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeyYFFGFAGEDJUMAX-OAQYLSRUSA-N
MW480.59 g/mol
LogP6.21
Rot. Bonds8

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

(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 2397519) has the molecular formula C24H21FN4O2S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID2397519
Molecular FormulaC24H21FN4O2S2
Molecular Weight480.59 g/mol
Exact Mass480.11
IUPAC Name(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1
InChIInChI=1S/C24H21FN4O2S2/c1-15-12-13-20(31-2)19(14-15)26-22(30)21(16-8-4-3-5-9-16)32-24-29-28-23(33-24)27-18-11-7-6-10-17(18)25/h3-14,21H,1-2H3,(H,26,30)(H,27,28)/t21-/m1/s1
InChIKeyYFFGFAGEDJUMAX-OAQYLSRUSA-N
XLogP6.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55375605
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4783734
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 3573043
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8972385
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 3937862
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16506976

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 2397519) is (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(Nc2ccccc2F)s1)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is YFFGFAGEDJUMAX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21FN4O2S2/c1-15-12-13-20(31-2)19(14-15)26-22(30)21(16-8-4-3-5-9-16)32-24-29-28-23(33-24)27-18-11-7-6-10-17(18)25/h3-14,21H,1-2H3,(H,26,30)(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 480.59 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 2397519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).