1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea

C20H22N6O2S — CID 18771808

About 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea

1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea (PubChem CID 18771808) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea
• PubChem CID: 18771808
• Molecular Formula: C20H22N6O2S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.15
• IUPAC Name: 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea
• SMILES: CC(Oc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C1CCNC1
• InChI: InChI=1S/C20H22N6O2S/c1-13(15-7-10-22-11-15)28-18-4-2-3-16(23-18)25-20(27)26-17-12-29-19(24-17)14-5-8-21-9-6-14/h2-6,8-9,12-13,15,22H,7,10-11H2,1H3,(H2,23,25,26,27)
• InChIKey: ZYSZIPSKCLXIOH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea?

The IUPAC name of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea (CID 18771808) is 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea.

What is the SMILES notation for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea?

The canonical SMILES for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea is CC(Oc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C1CCNC1.

What is the InChIKey of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea?

The InChIKey is ZYSZIPSKCLXIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-13(15-7-10-22-11-15)28-18-4-2-3-16(23-18)25-20(27)26-17-12-29-19(24-17)14-5-8-21-9-6-14/h2-6,8-9,12-13,15,22H,7,10-11H2,1H3,(H2,23,25,26,27).

What are the key properties of 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea?

1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea has a molecular weight of 410.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-(1-pyrrolidin-3-ylethoxy)-2-pyridinyl]urea is sourced from PubChem (CID 18771808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).