N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C25H26N6O4S4 — CID 4673802

About N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 4673802) has the molecular formula C25H26N6O4S4 and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 4673802
• Molecular Formula: C25H26N6O4S4
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.09
• IUPAC Name: N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(Cc2ccc(NC(=O)CSc3nnc(C)s3)c(OC)c2)ccc1NC(=O)CSc1nnc(C)s1
• InChI: InChI=1S/C25H26N6O4S4/c1-14-28-30-24(38-14)36-12-22(32)26-18-7-5-16(10-20(18)34-3)9-17-6-8-19(21(11-17)35-4)27-23(33)13-37-25-31-29-15(2)39-25/h5-8,10-11H,9,12-13H2,1-4H3,(H,26,32)(H,27,33)
• InChIKey: LJXNALWURNHXPJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 4673802) is N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(Cc2ccc(NC(=O)CSc3nnc(C)s3)c(OC)c2)ccc1NC(=O)CSc1nnc(C)s1.

What is the InChIKey of N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is LJXNALWURNHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S4/c1-14-28-30-24(38-14)36-12-22(32)26-18-7-5-16(10-20(18)34-3)9-17-6-8-19(21(11-17)35-4)27-23(33)13-37-25-31-29-15(2)39-25/h5-8,10-11H,9,12-13H2,1-4H3,(H,26,32)(H,27,33).

What are the key properties of N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 602.79 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[[3-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4673802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).