4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide

C26H41ClN4O3S — CID 87509749

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 87509749) has the molecular formula C26H41ClN4O3S and a molecular weight of 525.16 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 87509749
• Molecular Formula: C26H41ClN4O3S
• Molecular Weight: 525.16 g/mol
• Exact Mass: 524.26
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)CCC(C)C)CC2)C[C@H]1OC
• InChI: InChI=1S/C26H41ClN4O3S/c1-17(2)5-6-25(35)31-11-7-18(8-12-31)15-30-10-9-22(24(16-30)34-4)29-26(32)19-13-20(27)21(28)14-23(19)33-3/h13-14,17-18,22,24H,5-12,15-16,28H2,1-4H3,(H,29,32)/t22-,24+/m0/s1
• InChIKey: YDEXUTQFRWWIIG-LADGPHEKSA-N
• XLogP: 4.23
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.16
LogP ≤ 5	4.23
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-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide (CID 87509749) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide.

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

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=S)CCC(C)C)CC2)C[C@H]1OC.

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

The InChIKey is YDEXUTQFRWWIIG-LADGPHEKSA-N. The full InChI is InChI=1S/C26H41ClN4O3S/c1-17(2)5-6-25(35)31-11-7-18(8-12-31)15-30-10-9-22(24(16-30)34-4)29-26(32)19-13-20(27)21(28)14-23(19)33-3/h13-14,17-18,22,24H,5-12,15-16,28H2,1-4H3,(H,29,32)/t22-,24+/m0/s1.

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

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 525.16 g/mol, XLogP of 4.23, 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-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87509749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).