N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C20H21N3OS3 — CID 7994454

About N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 7994454) has the molecular formula C20H21N3OS3 and a molecular weight of 415.61 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 7994454
• Molecular Formula: C20H21N3OS3
• Molecular Weight: 415.61 g/mol
• Exact Mass: 415.08
• IUPAC Name: N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CC[C@@H](C)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1
• InChI: InChI=1S/C20H21N3OS3/c1-3-14(2)15-9-11-16(12-10-15)21-18(24)13-26-19-22-23(20(25)27-19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,21,24)/t14-/m1/s1
• InChIKey: DRPLDZZBJYAZRP-CQSZACIVSA-N
• XLogP: 5.91
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 7994454) is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC[C@@H](C)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1.

What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is DRPLDZZBJYAZRP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3OS3/c1-3-14(2)15-9-11-16(12-10-15)21-18(24)13-26-19-22-23(20(25)27-19)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,21,24)/t14-/m1/s1.

What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 415.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7994454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).