4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide

C18H25ClN6O3S — CID 54502232

About 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide (PubChem CID 54502232) has the molecular formula C18H25ClN6O3S and a molecular weight of 440.96 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 54502232
• Molecular Formula: C18H25ClN6O3S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.14
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCSc2ncn[nH]2)C[C@@H]1OC
• InChI: InChI=1S/C18H25ClN6O3S/c1-27-15-8-13(20)12(19)7-11(15)17(26)23-14-3-4-25(9-16(14)28-2)5-6-29-18-21-10-22-24-18/h7-8,10,14,16H,3-6,9,20H2,1-2H3,(H,23,26)(H,21,22,24)/t14-,16+/m1/s1
• InChIKey: YDFVPJOAFUEMND-ZBFHGGJFSA-N
• XLogP: 1.66
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide (CID 54502232) is 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide.

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

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCSc2ncn[nH]2)C[C@@H]1OC.

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

The InChIKey is YDFVPJOAFUEMND-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25ClN6O3S/c1-27-15-8-13(20)12(19)7-11(15)17(26)23-14-3-4-25(9-16(14)28-2)5-6-29-18-21-10-22-24-18/h7-8,10,14,16H,3-6,9,20H2,1-2H3,(H,23,26)(H,21,22,24)/t14-,16+/m1/s1.

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

4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 440.96 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 54502232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).