N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C17H19N7O2S2 — CID 6497814

IUPACN-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1
InChIInChI=1S/C17H19N7O2S2/c1-10-4-5-12(11(2)6-10)19-14(25)7-13-21-23-17(24(13)3)27-8-15(26)20-16-22-18-9-28-16/h4-6,9H,7-8H2,1-3H3,(H,19,25)(H,20,22,26)
InChIKeyLYVIKNZELDPEKZ-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.20
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 6497814) has the molecular formula C17H19N7O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID6497814
Molecular FormulaC17H19N7O2S2
Molecular Weight417.52 g/mol
Exact Mass417.10
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1
InChIInChI=1S/C17H19N7O2S2/c1-10-4-5-12(11(2)6-10)19-14(25)7-13-21-23-17(24(13)3)27-8-15(26)20-16-22-18-9-28-16/h4-6,9H,7-8H2,1-3H3,(H,19,25)(H,20,22,26)
InChIKeyLYVIKNZELDPEKZ-UHFFFAOYSA-N
XLogP2.20
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 6497814) is N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LYVIKNZELDPEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S2/c1-10-4-5-12(11(2)6-10)19-14(25)7-13-21-23-17(24(13)3)27-8-15(26)20-16-22-18-9-28-16/h4-6,9H,7-8H2,1-3H3,(H,19,25)(H,20,22,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 417.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 6497814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).