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

C20H20N4O2S3 — CID 2883209

IUPAC2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H20N4O2S3/c1-13-5-3-7-15(9-13)21-17(25)11-27-19-23-20(29-24-19)28-12-18(26)22-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIPTOQFNKYVTZOB-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.62
Rot. Bonds8

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

2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 2883209) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID2883209
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC Name2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H20N4O2S3/c1-13-5-3-7-15(9-13)21-17(25)11-27-19-23-20(29-24-19)28-12-18(26)22-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIPTOQFNKYVTZOB-UHFFFAOYSA-N
XLogP4.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 2883209) is 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)n2)c1.
What is the InChIKey of 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is IPTOQFNKYVTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-13-5-3-7-15(9-13)21-17(25)11-27-19-23-20(29-24-19)28-12-18(26)22-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 444.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 2883209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).