1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea

C21H23N5O2S — CID 47033056

About 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea (PubChem CID 47033056) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
• PubChem CID: 47033056
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
• SMILES: Cc1nc(-c2cccc(NC(=O)NCc3cccnc3N3CCOCC3)c2)cs1
• InChI: InChI=1S/C21H23N5O2S/c1-15-24-19(14-29-15)16-4-2-6-18(12-16)25-21(27)23-13-17-5-3-7-22-20(17)26-8-10-28-11-9-26/h2-7,12,14H,8-11,13H2,1H3,(H2,23,25,27)
• InChIKey: DUPSCTSWHJMWNQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea?

The IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea (CID 47033056) is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea?

The canonical SMILES for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea is Cc1nc(-c2cccc(NC(=O)NCc3cccnc3N3CCOCC3)c2)cs1.

What is the InChIKey of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea?

The InChIKey is DUPSCTSWHJMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-24-19(14-29-15)16-4-2-6-18(12-16)25-21(27)23-13-17-5-3-7-22-20(17)26-8-10-28-11-9-26/h2-7,12,14H,8-11,13H2,1H3,(H2,23,25,27).

What are the key properties of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea?

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea has a molecular weight of 409.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 47033056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).