3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea

C19H23ClN4O2S — CID 165119644

About 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea (PubChem CID 165119644) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
• PubChem CID: 165119644
• Molecular Formula: C19H23ClN4O2S
• Molecular Weight: 406.94 g/mol
• Exact Mass: 406.12
• IUPAC Name: 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
• SMILES: Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3cncs3)C2)ccc1Cl
• InChI: InChI=1S/C19H23ClN4O2S/c1-13-8-14(5-6-16(13)20)9-22-19(26)23(2)15-4-3-7-24(11-15)18(25)17-10-21-12-27-17/h5-6,8,10,12,15H,3-4,7,9,11H2,1-2H3,(H,22,26)/t15-/m1/s1
• InChIKey: FRFSKNMMFQLNPJ-OAHLLOKOSA-N
• XLogP: 3.55
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.94
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea (CID 165119644) is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea is Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3cncs3)C2)ccc1Cl.

What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea?

The InChIKey is FRFSKNMMFQLNPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-13-8-14(5-6-16(13)20)9-22-19(26)23(2)15-4-3-7-24(11-15)18(25)17-10-21-12-27-17/h5-6,8,10,12,15H,3-4,7,9,11H2,1-2H3,(H,22,26)/t15-/m1/s1.

What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea?

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea has a molecular weight of 406.94 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 165119644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).