(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide

C16H17FN4O2S3 — CID 9075477

About (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide

(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide (PubChem CID 9075477) has the molecular formula C16H17FN4O2S3 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
• PubChem CID: 9075477
• Molecular Formula: C16H17FN4O2S3
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.05
• IUPAC Name: (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCN1C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
• InChI: InChI=1S/C16H17FN4O2S3/c17-10-4-6-11(7-5-10)21-16(24)26-15(19-21)25-9-13(22)20-8-2-1-3-12(20)14(18)23/h4-7,12H,1-3,8-9H2,(H2,18,23)/t12-/m0/s1
• InChIKey: WVYQJCCJAOBNBD-LBPRGKRZSA-N
• XLogP: 2.76
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	2.76
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 (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide (CID 9075477) is (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.

What is the InChIKey of (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?

The InChIKey is WVYQJCCJAOBNBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FN4O2S3/c17-10-4-6-11(7-5-10)21-16(24)26-15(19-21)25-9-13(22)20-8-2-1-3-12(20)14(18)23/h4-7,12H,1-3,8-9H2,(H2,18,23)/t12-/m0/s1.

What are the key properties of (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide?

(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 9075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).