4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide

C25H39ClN4O3S — CID 87509170

About 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 87509170) has the molecular formula C25H39ClN4O3S and a molecular weight of 511.13 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
• PubChem CID: 87509170
• Molecular Formula: C25H39ClN4O3S
• Molecular Weight: 511.13 g/mol
• Exact Mass: 510.24
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
• SMILES: CCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1
• InChI: InChI=1S/C25H39ClN4O3S/c1-4-5-6-24(34)30-11-7-17(8-12-30)15-29-10-9-21(23(16-29)33-3)28-25(31)18-13-19(26)20(27)14-22(18)32-2/h13-14,17,21,23H,4-12,15-16,27H2,1-3H3,(H,28,31)
• InChIKey: UNTYLSFZBOUWCC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.13
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide (CID 87509170) is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide is CCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The InChIKey is UNTYLSFZBOUWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN4O3S/c1-4-5-6-24(34)30-11-7-17(8-12-30)15-29-10-9-21(23(16-29)33-3)28-25(31)18-13-19(26)20(27)14-22(18)32-2/h13-14,17,21,23H,4-12,15-16,27H2,1-3H3,(H,28,31).

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 511.13 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87509170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).