(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C17H20N4OS3 — CID 7994402

About (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 7994402) has the molecular formula C17H20N4OS3 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 7994402
• Molecular Formula: C17H20N4OS3
• Molecular Weight: 392.58 g/mol
• Exact Mass: 392.08
• IUPAC Name: (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1
• InChI: InChI=1S/C17H20N4OS3/c1-11(2)17(4,10-18)19-14(22)12(3)24-15-20-21(16(23)25-15)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3,(H,19,22)/t12-,17+/m1/s1
• InChIKey: MEZOPYBZTWOHEG-PXAZEXFGSA-N
• XLogP: 4.20
• 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	4.20
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 (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 7994402) is (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1.

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

The InChIKey is MEZOPYBZTWOHEG-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20N4OS3/c1-11(2)17(4,10-18)19-14(22)12(3)24-15-20-21(16(23)25-15)13-8-6-5-7-9-13/h5-9,11-12H,1-4H3,(H,19,22)/t12-,17+/m1/s1.

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

(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 392.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7994402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).