3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C17H19N7O2S2 — CID 3164657

IUPAC3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)c1
InChIInChI=1S/C17H19N7O2S2/c1-10-5-4-6-12(7-10)15(26)18-8-13-21-23-17(24(13)3)27-9-14(25)19-16-22-20-11(2)28-16/h4-7H,8-9H2,1-3H3,(H,18,26)(H,19,22,25)
InChIKeyXOFJQJIFBNHIJE-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.94
Rot. Bonds7

About 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3164657) has the molecular formula C17H19N7O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3164657
Molecular FormulaC17H19N7O2S2
Molecular Weight417.52 g/mol
Exact Mass417.10
IUPAC Name3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)c1
InChIInChI=1S/C17H19N7O2S2/c1-10-5-4-6-12(7-10)15(26)18-8-13-21-23-17(24(13)3)27-9-14(25)19-16-22-20-11(2)28-16/h4-7H,8-9H2,1-3H3,(H,18,26)(H,19,22,25)
InChIKeyXOFJQJIFBNHIJE-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3164657) is 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)c1.
What is the InChIKey of 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is XOFJQJIFBNHIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S2/c1-10-5-4-6-12(7-10)15(26)18-8-13-21-23-17(24(13)3)27-9-14(25)19-16-22-20-11(2)28-16/h4-7H,8-9H2,1-3H3,(H,18,26)(H,19,22,25).
What are the key properties of 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 417.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3164657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).