1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

C17H25N7OS — CID 47716587

About 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 47716587) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 47716587
• Molecular Formula: C17H25N7OS
• Molecular Weight: 375.50 g/mol
• Exact Mass: 375.18
• IUPAC Name: 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
• SMILES: CC(CNC(=O)Nc1nnc(-c2ccccn2)s1)CN1CCN(C)CC1
• InChI: InChI=1S/C17H25N7OS/c1-13(12-24-9-7-23(2)8-10-24)11-19-16(25)20-17-22-21-15(26-17)14-5-3-4-6-18-14/h3-6,13H,7-12H2,1-2H3,(H2,19,20,22,25)
• InChIKey: YKAYTGFOWYFSHU-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.50
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 47716587) is 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is CC(CNC(=O)Nc1nnc(-c2ccccn2)s1)CN1CCN(C)CC1.

What is the InChIKey of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is YKAYTGFOWYFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c1-13(12-24-9-7-23(2)8-10-24)11-19-16(25)20-17-22-21-15(26-17)14-5-3-4-6-18-14/h3-6,13H,7-12H2,1-2H3,(H2,19,20,22,25).

What are the key properties of 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?

1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 375.50 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 47716587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).