4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide

C24H23ClN4O3S — CID 19483470

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide (PubChem CID 19483470) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide
• PubChem CID: 19483470
• Molecular Formula: C24H23ClN4O3S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.12
• IUPAC Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide
• SMILES: Cc1cc(OCc2csc(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)c2)ccc1Cl
• InChI: InChI=1S/C24H23ClN4O3S/c1-15-11-17(5-6-18(15)25)31-13-16-12-21(33-14-16)24(30)26-19-7-8-20(23-22(19)27-32-28-23)29-9-3-2-4-10-29/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,26,30)
• InChIKey: PHYXYQTTYGWUMH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide?

The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide (CID 19483470) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide.

What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide?

The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)c2)ccc1Cl.

What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide?

The InChIKey is PHYXYQTTYGWUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-15-11-17(5-6-18(15)25)31-13-16-12-21(33-14-16)24(30)26-19-7-8-20(23-22(19)27-32-28-23)29-9-3-2-4-10-29/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,26,30).

What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide?

4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19483470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).