N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H19F3N4O2S2 — CID 60605238

IUPACN-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)C(Sc1nnc(NCC(F)(F)F)s1)c1ccccc1
InChIInChI=1S/C20H19F3N4O2S2/c1-12-8-9-15(29-2)14(10-12)25-17(28)16(13-6-4-3-5-7-13)30-19-27-26-18(31-19)24-11-20(21,22)23/h3-10,16H,11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyWYNQTQDDJDJLGC-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.30
Rot. Bonds8

About N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 60605238) has the molecular formula C20H19F3N4O2S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID60605238
Molecular FormulaC20H19F3N4O2S2
Molecular Weight468.53 g/mol
Exact Mass468.09
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)C(Sc1nnc(NCC(F)(F)F)s1)c1ccccc1
InChIInChI=1S/C20H19F3N4O2S2/c1-12-8-9-15(29-2)14(10-12)25-17(28)16(13-6-4-3-5-7-13)30-19-27-26-18(31-19)24-11-20(21,22)23/h3-10,16H,11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyWYNQTQDDJDJLGC-UHFFFAOYSA-N
XLogP5.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.30
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
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2397519
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55375605
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4783734
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797123
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46675533
(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8573764
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 4172156
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 9046235
2-phenyl-1-piperidin-1-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 48914975

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 60605238) is N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)C(Sc1nnc(NCC(F)(F)F)s1)c1ccccc1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WYNQTQDDJDJLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S2/c1-12-8-9-15(29-2)14(10-12)25-17(28)16(13-6-4-3-5-7-13)30-19-27-26-18(31-19)24-11-20(21,22)23/h3-10,16H,11H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 468.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 60605238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).