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

C20H25N7O3S2 — CID 25247017

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

4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 25247017) has the molecular formula C20H25N7O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 25247017
• Molecular Formula: C20H25N7O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.15
• IUPAC Name: 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: COc1ccc(C(=O)NC(c2nnc(SCC(=O)Nc3nnc(C)s3)n2C)C(C)C)cc1
• InChI: InChI=1S/C20H25N7O3S2/c1-11(2)16(22-18(29)13-6-8-14(30-5)9-7-13)17-24-26-20(27(17)4)31-10-15(28)21-19-25-23-12(3)32-19/h6-9,11,16H,10H2,1-5H3,(H,22,29)(H,21,25,28)
• InChIKey: STGZGMDBHRDXRR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 25247017) is 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is COc1ccc(C(=O)NC(c2nnc(SCC(=O)Nc3nnc(C)s3)n2C)C(C)C)cc1.

What is the InChIKey of 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is STGZGMDBHRDXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S2/c1-11(2)16(22-18(29)13-6-8-14(30-5)9-7-13)17-24-26-20(27(17)4)31-10-15(28)21-19-25-23-12(3)32-19/h6-9,11,16H,10H2,1-5H3,(H,22,29)(H,21,25,28).

What are the key properties of 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 475.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 25247017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).