3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide

C22H26ClN5OS — CID 3627681

About 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide

3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 3627681) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 3627681
• Molecular Formula: C22H26ClN5OS
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.15
• IUPAC Name: 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: CC(C)N(CCC(=O)NCCc1ccccn1)c1nc(Cc2ccc(Cl)cc2)ns1
• InChI: InChI=1S/C22H26ClN5OS/c1-16(2)28(14-11-21(29)25-13-10-19-5-3-4-12-24-19)22-26-20(27-30-22)15-17-6-8-18(23)9-7-17/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: VLSGMLUBZBZQSG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide?

The IUPAC name of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide (CID 3627681) is 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide.

What is the SMILES notation for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide?

The canonical SMILES for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide is CC(C)N(CCC(=O)NCCc1ccccn1)c1nc(Cc2ccc(Cl)cc2)ns1.

What is the InChIKey of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide?

The InChIKey is VLSGMLUBZBZQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-16(2)28(14-11-21(29)25-13-10-19-5-3-4-12-24-19)22-26-20(27-30-22)15-17-6-8-18(23)9-7-17/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,25,29).

What are the key properties of 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide?

3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 444.00 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 3627681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).