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

C18H14F3N3O2S2 — CID 18554677

IUPAC2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S2/c1-11-3-2-4-12(9-11)16-23-17(28-24-16)27-10-15(25)22-13-5-7-14(8-6-13)26-18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyKNNMDVBDHFCVKM-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.14
Rot. Bonds6

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

2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 18554677) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID18554677
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N3O2S2/c1-11-3-2-4-12(9-11)16-23-17(28-24-16)27-10-15(25)22-13-5-7-14(8-6-13)26-18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyKNNMDVBDHFCVKM-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5175650
2-{[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666631
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4521598
N-(3,5-dimethylphenyl)-5-(4-(trifluoromethoxy)phenyl)-1,2,4-thiadiazole-3-carboxamide
CID 52944476
2-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 663261
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 646785
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 4521599
1-(4-Methoxy-phenyl)-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10758495
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2524708
2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18554694
2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-phenylacetamide
CID 3296613
N-(4-bromophenyl)-2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 18554693

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 18554677) is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1cccc(-c2nsc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KNNMDVBDHFCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-11-3-2-4-12(9-11)16-23-17(28-24-16)27-10-15(25)22-13-5-7-14(8-6-13)26-18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 425.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 18554677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).