N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C15H18ClN5O2S3 — CID 55421666

About N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55421666) has the molecular formula C15H18ClN5O2S3 and a molecular weight of 432.00 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 55421666
• Molecular Formula: C15H18ClN5O2S3
• Molecular Weight: 432.00 g/mol
• Exact Mass: 431.03
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CCCNC(=O)CSc1nnc(SC(C)C(=O)Nc2cccnc2Cl)s1
• InChI: InChI=1S/C15H18ClN5O2S3/c1-3-6-17-11(22)8-24-14-20-21-15(26-14)25-9(2)13(23)19-10-5-4-7-18-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,22)(H,19,23)
• InChIKey: SCTZYPWAIAURRW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.00
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 55421666) is N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCCNC(=O)CSc1nnc(SC(C)C(=O)Nc2cccnc2Cl)s1.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is SCTZYPWAIAURRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S3/c1-3-6-17-11(22)8-24-14-20-21-15(26-14)25-9(2)13(23)19-10-5-4-7-18-12(10)16/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,22)(H,19,23).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 432.00 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55421666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).