4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C26H41ClN4O3S — CID 87509278

About 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 87509278) has the molecular formula C26H41ClN4O3S and a molecular weight of 525.16 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
• PubChem CID: 87509278
• Molecular Formula: C26H41ClN4O3S
• Molecular Weight: 525.16 g/mol
• Exact Mass: 524.26
• IUPAC Name: 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
• SMILES: CCCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1
• InChI: InChI=1S/C26H41ClN4O3S/c1-4-5-6-7-25(35)31-12-8-18(9-13-31)16-30-11-10-22(24(17-30)34-3)29-26(32)19-14-20(27)21(28)15-23(19)33-2/h14-15,18,22,24H,4-13,16-17,28H2,1-3H3,(H,29,32)
• InChIKey: XGBVCJWOBLOIPR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.16
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The IUPAC name of 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 87509278) is 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

What is the SMILES notation for 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The canonical SMILES for 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is CCCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1.

What is the InChIKey of 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The InChIKey is XGBVCJWOBLOIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O3S/c1-4-5-6-7-25(35)31-12-8-18(9-13-31)16-30-11-10-22(24(17-30)34-3)29-26(32)19-14-20(27)21(28)15-23(19)33-2/h14-15,18,22,24H,4-13,16-17,28H2,1-3H3,(H,29,32).

What are the key properties of 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 525.16 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 87509278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).