3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide

C23H29N5OS — CID 42778367

About 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide

3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 42778367) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 42778367
• Molecular Formula: C23H29N5OS
• Molecular Weight: 423.59 g/mol
• Exact Mass: 423.21
• IUPAC Name: 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: CCCCN(CCC(=O)NCc1ccncc1)c1nc(Cc2ccc(C)cc2)ns1
• InChI: InChI=1S/C23H29N5OS/c1-3-4-14-28(15-11-22(29)25-17-20-9-12-24-13-10-20)23-26-21(27-30-23)16-19-7-5-18(2)6-8-19/h5-10,12-13H,3-4,11,14-17H2,1-2H3,(H,25,29)
• InChIKey: LNPQKZSQZXRUJV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide (CID 42778367) is 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide is CCCCN(CCC(=O)NCc1ccncc1)c1nc(Cc2ccc(C)cc2)ns1.

What is the InChIKey of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is LNPQKZSQZXRUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-3-4-14-28(15-11-22(29)25-17-20-9-12-24-13-10-20)23-26-21(27-30-23)16-19-7-5-18(2)6-8-19/h5-10,12-13H,3-4,11,14-17H2,1-2H3,(H,25,29).

What are the key properties of 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide?

3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 423.59 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 42778367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).