N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H20N4OS3 — CID 7608000

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7608000) has the molecular formula C17H20N4OS3 and a molecular weight of 392.58 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7608000
• Molecular Formula: C17H20N4OS3
• Molecular Weight: 392.58 g/mol
• Exact Mass: 392.08
• IUPAC Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1nc(SCC(=O)N[C@](C)(C#N)C(C)C)sc1=S
• InChI: InChI=1S/C17H20N4OS3/c1-11(2)17(4,10-18)19-14(22)9-24-15-20-21(16(23)25-15)13-8-6-5-7-12(13)3/h5-8,11H,9H2,1-4H3,(H,19,22)/t17-/m1/s1
• InChIKey: KCBLOPVHIGMXEV-QGZVFWFLSA-N
• XLogP: 4.12
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7608000) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccccc1-n1nc(SCC(=O)N[C@](C)(C#N)C(C)C)sc1=S.

What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is KCBLOPVHIGMXEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N4OS3/c1-11(2)17(4,10-18)19-14(22)9-24-15-20-21(16(23)25-15)13-8-6-5-7-12(13)3/h5-8,11H,9H2,1-4H3,(H,19,22)/t17-/m1/s1.

What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 392.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7608000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).