N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C21H27N9O3S4 — CID 51066194

About N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 51066194) has the molecular formula C21H27N9O3S4 and a molecular weight of 581.78 g/mol. Its IUPAC name is N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 51066194
• Molecular Formula: C21H27N9O3S4
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CC(=O)Nc1c(C)c(CNC(=O)CSc2nnc(N)s2)c(C)c(CNC(=O)CSc2nnc(N)s2)c1C
• InChI: InChI=1S/C21H27N9O3S4/c1-9-13(5-24-15(32)7-34-20-29-27-18(22)36-20)10(2)17(26-12(4)31)11(3)14(9)6-25-16(33)8-35-21-30-28-19(23)37-21/h5-8H2,1-4H3,(H2,22,27)(H2,23,28)(H,24,32)(H,25,33)(H,26,31)
• InChIKey: LTVJKEZZWNJXOR-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 190.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 51066194) is N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(=O)Nc1c(C)c(CNC(=O)CSc2nnc(N)s2)c(C)c(CNC(=O)CSc2nnc(N)s2)c1C.

What is the InChIKey of N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is LTVJKEZZWNJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O3S4/c1-9-13(5-24-15(32)7-34-20-29-27-18(22)36-20)10(2)17(26-12(4)31)11(3)14(9)6-25-16(33)8-35-21-30-28-19(23)37-21/h5-8H2,1-4H3,(H2,22,27)(H2,23,28)(H,24,32)(H,25,33)(H,26,31).

What are the key properties of N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 581.78 g/mol, XLogP of 2.25, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 51066194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).