1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C24H28ClN5O4S — CID 58945355

About 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58945355) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 58945355
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
• SMILES: COc1ccc(Cc2nnc(NC(=O)Nc3cc(C)c(Cl)cc3OC3CCNCC3)s2)cc1OC
• InChI: InChI=1S/C24H28ClN5O4S/c1-14-10-18(20(13-17(14)25)34-16-6-8-26-9-7-16)27-23(31)28-24-30-29-22(35-24)12-15-4-5-19(32-2)21(11-15)33-3/h4-5,10-11,13,16,26H,6-9,12H2,1-3H3,(H2,27,28,30,31)
• InChIKey: MEEJMMFPOGGZBB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 58945355) is 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is COc1ccc(Cc2nnc(NC(=O)Nc3cc(C)c(Cl)cc3OC3CCNCC3)s2)cc1OC.

What is the InChIKey of 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is MEEJMMFPOGGZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-14-10-18(20(13-17(14)25)34-16-6-8-26-9-7-16)27-23(31)28-24-30-29-22(35-24)12-15-4-5-19(32-2)21(11-15)33-3/h4-5,10-11,13,16,26H,6-9,12H2,1-3H3,(H2,27,28,30,31).

What are the key properties of 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?

1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 518.04 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methyl-2-piperidin-4-yloxyphenyl)-3-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58945355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).