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

C18H21N5OS3 — CID 7994157

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

(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 7994157) has the molecular formula C18H21N5OS3 and a molecular weight of 419.60 g/mol. Its IUPAC name is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 7994157
• Molecular Formula: C18H21N5OS3
• Molecular Weight: 419.60 g/mol
• Exact Mass: 419.09
• IUPAC Name: (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: CC[C@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1
• InChI: InChI=1S/C18H21N5OS3/c1-4-12(2)22-15(10-11-19-22)20-16(24)13(3)26-17-21-23(18(25)27-17)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H,20,24)/t12-,13+/m0/s1
• InChIKey: KJPYRDFUVURUNF-QWHCGFSZSA-N
• XLogP: 4.95
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 7994157) is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC[C@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nn(-c2ccccc2)c(=S)s1.

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

The InChIKey is KJPYRDFUVURUNF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N5OS3/c1-4-12(2)22-15(10-11-19-22)20-16(24)13(3)26-17-21-23(18(25)27-17)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H,20,24)/t12-,13+/m0/s1.

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

(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 419.60 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7994157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).